GENERAL INFO

Title: /HSO4_- HSO4_-_Cs_1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322455
Program: Gaussian 03 IA64L-G03RevB.05
Author: Pye, Cory
Formula: HO4S
Calculation type: Geometry optimization Minimum
Method(s): RHF RMP2-FC RB3LYP
Temperature 298.150 298.150 298.150 298.150 298.150 298.150 298.150 298.150 298.150 298.150 298.150 298.150 K
Pressure 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -1 1

Full point group
Full point group CS NOp 2

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Energies

Energy Value Units
SCF Done: -688.658113645 Eh

Energy Value Units

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Energies

Energy Value Units
SCF Done: -688.658113645 Eh
Zero-point correction 0.023251 Eh
Thermal correction to Energy 0.029268 Eh
Thermal correction to Enthalpy 0.030212 Eh
Thermal correction to Gibbs Free Energy -0.006164 Eh
Sum of electronic and zero-point Energies -688.634862 Eh
Sum of electronic and thermal Energies -688.628846 Eh
Sum of electronic and thermal Enthalpies -688.627901 Eh
Sum of electronic and thermal Free Energies -688.664277 Eh

Energy Value Units

IR spectrum

Selected frequency:

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Energies

Energy Value Units
SCF Done: -693.738990283 Eh

Energy Value Units

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6179 -2.8528 0.0000 2.9190

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.5812 -37.0189 -45.9386 0.3776 -0.0000 -0.0000

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Energies

Energy Value Units
SCF Done: -693.738990283 Eh
Zero-point correction 0.026846 Eh
Thermal correction to Energy 0.031582 Eh
Thermal correction to Enthalpy 0.032526 Eh
Thermal correction to Gibbs Free Energy -0.001243 Eh
Sum of electronic and zero-point Energies -693.712145 Eh
Sum of electronic and thermal Energies -693.707408 Eh
Sum of electronic and thermal Enthalpies -693.706464 Eh
Sum of electronic and thermal Free Energies -693.740233 Eh

Energy Value Units

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6179 -2.8528 0.0000 2.9190

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.5812 -37.0189 -45.9386 0.3776 -0.0000 -0.0000

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Energies

Energy Value Units
SCF Done: -697.526546864 Eh

Energy Value Units

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5994 -2.9014 -0.0000 2.9627

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.7060 -35.9838 -44.0128 0.9070 0.0000 0.0000

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Energies

Energy Value Units
SCF Done: -697.526546864 Eh
Zero-point correction 0.029412 Eh
Thermal correction to Energy 0.033362 Eh
Thermal correction to Enthalpy 0.034307 Eh
Thermal correction to Gibbs Free Energy 0.001948 Eh
Sum of electronic and zero-point Energies -697.497135 Eh
Sum of electronic and thermal Energies -697.493184 Eh
Sum of electronic and thermal Enthalpies -697.492240 Eh
Sum of electronic and thermal Free Energies -697.524599 Eh

Energy Value Units

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5994 -2.9014 -0.0000 2.9627

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.7060 -35.9838 -44.0128 0.9070 -0.0000 -0.0000

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Energies

Energy Value Units
SCF Done: -697.545455680 Eh

Energy Value Units

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5690 -3.0200 -0.0000 3.0731

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.1844 -37.0545 -45.4972 0.8988 -0.0000 0.0000

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Energies

Energy Value Units
Zero-point correction 0.029110 Eh
Thermal correction to Energy 0.033081 Eh
Thermal correction to Enthalpy 0.034025 Eh
Thermal correction to Gibbs Free Energy 0.001635 Eh
Sum of electronic and zero-point Energies -697.516345 Eh
Sum of electronic and thermal Energies -697.512374 Eh
Sum of electronic and thermal Enthalpies -697.511430 Eh
Sum of electronic and thermal Free Energies -697.543821 Eh

Energy Value Units

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5690 -3.0200 -0.0000 3.0731

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.1844 -37.0545 -45.4972 0.8988 0.0000 0.0000

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Energies

Energy Value Units
SCF Done: -697.518970088 Eh

alpha-alpha T2 = 0.3691935082e-01 E2 = -0.1235222406e+00
alpha-beta T2 = 0.1810204275e+00 E2 = -0.6228900922e+00
beta-beta T2 = 0.3691935082e-01 E2 = -0.1235222406e+00
ANorm 0.1120204950e+01
E2 -0.8699345734e+00
EUMP2 -0.69838890466094e+03
Energy Value Units

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7270 -2.5640 0.0000 2.6650

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.0519 -36.8923 -44.4469 1.0821 0.0000 0.0000

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Energies

Energy Value Units
SCF Done: -697.518970088 Eh
Zero-point correction 0.026711 Eh
Thermal correction to Energy 0.030956 Eh
Thermal correction to Enthalpy 0.031900 Eh
Thermal correction to Gibbs Free Energy -0.000995 Eh
Sum of electronic and zero-point Energies -698.362194 Eh
Sum of electronic and thermal Energies -698.357949 Eh
Sum of electronic and thermal Enthalpies -698.357005 Eh
Sum of electronic and thermal Free Energies -698.389900 Eh

alpha-alpha T2 = 0.3691935072e-01 E2 = -0.1235222404e+00
alpha-beta T2 = 0.1810204271e+00 E2 = -0.6228900916e+00
beta-beta T2 = 0.3691935072e-01 E2 = -0.1235222404e+00
ANorm 0.1584209032e+01
E2 -0.8699345724e+00
EUMP2 -0.69838890465992e+03
Energy Value Units

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7270 -2.5640 0.0000 2.6650

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.0519 -36.8923 -44.4469 1.0821 -0.0000 0.0000

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Energies

Energy Value Units
SCF Done: -697.536326206 Eh

alpha-alpha T2 = 0.3975192845e-01 E2 = -0.1275995703e+00
alpha-beta T2 = 0.1926547242e+00 E2 = -0.6409062412e+00
beta-beta T2 = 0.3975192845e-01 E2 = -0.1275995703e+00
ANorm 0.1127900076e+01
E2 -0.8961053817e+00
EUMP2 -0.69843243158772e+03
Energy Value Units

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7184 -2.6848 -0.0000 2.7792

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.6678 -37.9807 -46.0277 1.1588 -0.0000 -0.0000

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Energies

Energy Value Units
SCF Done: -697.536326206 Eh
Zero-point correction 0.025995 Eh
Thermal correction to Energy 0.030320 Eh
Thermal correction to Enthalpy 0.031264 Eh
Thermal correction to Gibbs Free Energy -0.001768 Eh
Sum of electronic and zero-point Energies -698.406437 Eh
Sum of electronic and thermal Energies -698.402111 Eh
Sum of electronic and thermal Enthalpies -698.401167 Eh
Sum of electronic and thermal Free Energies -698.434199 Eh

alpha-alpha T2 = 0.3975192930e-01 E2 = -0.1275995717e+00
alpha-beta T2 = 0.1926547275e+00 E2 = -0.6409062463e+00
beta-beta T2 = 0.3975192930e-01 E2 = -0.1275995717e+00
ANorm 0.1595091587e+01
E2 -0.8961053897e+00
EUMP2 -0.69843243159575e+03
Energy Value Units

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7184 -2.6848 -0.0000 2.7792

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.6678 -37.9807 -46.0277 1.1588 0.0000 0.0000

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Energies

Energy Value Units
SCF Done: -697.525745191 Eh

alpha-alpha T2 = 0.3701247071e-01 E2 = -0.1239775867e+00
alpha-beta T2 = 0.1814980893e+00 E2 = -0.6270424447e+00
beta-beta T2 = 0.3701247071e-01 E2 = -0.1239775867e+00
ANorm 0.1120501241e+01
E2 -0.8749976180e+00
EUMP2 -0.69840074280949e+03
Energy Value Units

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7092 -2.5427 0.0000 2.6398

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.0028 -36.9699 -44.4184 1.0278 0.0000 -0.0000

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Energies

Energy Value Units
SCF Done: -697.525745191 Eh
Zero-point correction 0.027082 Eh
Thermal correction to Energy 0.032100 Eh
Thermal correction to Enthalpy 0.033044 Eh
Thermal correction to Gibbs Free Energy -0.001694 Eh
Sum of electronic and zero-point Energies -698.373661 Eh
Sum of electronic and thermal Energies -698.368643 Eh
Sum of electronic and thermal Enthalpies -698.367699 Eh
Sum of electronic and thermal Free Energies -698.402437 Eh

alpha-alpha T2 = 0.3701247067e-01 E2 = -0.1239775868e+00
alpha-beta T2 = 0.1814980889e+00 E2 = -0.6270424446e+00
beta-beta T2 = 0.3701247067e-01 E2 = -0.1239775868e+00
ANorm 0.1584628051e+01
E2 -0.8749976181e+00
EUMP2 -0.69840074280955e+03
Energy Value Units

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7092 -2.5427 0.0000 2.6398

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.0028 -36.9700 -44.4184 1.0278 0.0000 -0.0000

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Energies

Energy Value Units
SCF Done: -697.543147042 Eh

alpha-alpha T2 = 0.3984777518e-01 E2 = -0.1280571026e+00
alpha-beta T2 = 0.1931380728e+00 E2 = -0.6450186608e+00
beta-beta T2 = 0.3984777518e-01 E2 = -0.1280571026e+00
ANorm 0.1128199283e+01
E2 -0.9011328660e+00
EUMP2 -0.69844427990771e+03
Energy Value Units

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7014 -2.6482 0.0000 2.7395

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.6259 -38.0749 -45.9973 1.1064 0.0000 -0.0000

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Energies

Energy Value Units
SCF Done: -697.543147042 Eh
Zero-point correction 0.026186 Eh
Thermal correction to Energy 0.030516 Eh
Thermal correction to Enthalpy 0.031460 Eh
Thermal correction to Gibbs Free Energy -0.001578 Eh
Sum of electronic and zero-point Energies -698.418094 Eh
Sum of electronic and thermal Energies -698.413764 Eh
Sum of electronic and thermal Enthalpies -698.412820 Eh
Sum of electronic and thermal Free Energies -698.445858 Eh

alpha-alpha T2 = 0.3984777510e-01 E2 = -0.1280571026e+00
alpha-beta T2 = 0.1931380725e+00 E2 = -0.6450186606e+00
beta-beta T2 = 0.3984777510e-01 E2 = -0.1280571026e+00
ANorm 0.1595514727e+01
E2 -0.9011328658e+00
EUMP2 -0.69844427990750e+03
Energy Value Units

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7014 -2.6482 0.0000 2.7395

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.6259 -38.0749 -45.9973 1.1064 -0.0000 -0.0000

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Energies

Energy Value Units
SCF Done: -699.686923259 Eh

Energy Value Units

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6531 -2.2645 -0.0000 2.3568

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.0103 -36.7737 -43.2776 1.1112 -0.0000 0.0000

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Energies

Energy Value Units
SCF Done: -699.686923259 Eh
Zero-point correction 0.026246 Eh
Thermal correction to Energy 0.031355 Eh
Thermal correction to Enthalpy 0.032300 Eh
Thermal correction to Gibbs Free Energy -0.002664 Eh
Sum of electronic and zero-point Energies -699.660677 Eh
Sum of electronic and thermal Energies -699.655568 Eh
Sum of electronic and thermal Enthalpies -699.654624 Eh
Sum of electronic and thermal Free Energies -699.689587 Eh

Energy Value Units

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6531 -2.2645 0.0000 2.3568

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.0103 -36.7737 -43.2776 1.1112 -0.0000 0.0000

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Energies

Energy Value Units
SCF Done: -699.724146600 Eh

Energy Value Units

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6819 -2.3687 0.0000 2.4649

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.6412 -38.7394 -45.8939 1.2728 -0.0000 0.0000

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Energies

Energy Value Units
Zero-point correction 0.025596 Eh
Thermal correction to Energy 0.029977 Eh
Thermal correction to Enthalpy 0.030921 Eh
Thermal correction to Gibbs Free Energy -0.002202 Eh
Sum of electronic and zero-point Energies -699.698551 Eh
Sum of electronic and thermal Energies -699.694170 Eh
Sum of electronic and thermal Enthalpies -699.693225 Eh
Sum of electronic and thermal Free Energies -699.726349 Eh

Energy Value Units

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6819 -2.3687 -0.0000 2.4649

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.6412 -38.7394 -45.8939 1.2728 -0.0000 -0.0000

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Energies

Energy Value Units
SCF Done: -699.692698696 Eh

Energy Value Units

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6234 -2.2586 -0.0000 2.3431

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.9731 -36.8240 -43.2528 1.0483 -0.0000 0.0000

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Energies

Energy Value Units
SCF Done: -699.692698696 Eh
Zero-point correction 0.026458 Eh
Thermal correction to Energy 0.031486 Eh
Thermal correction to Enthalpy 0.032430 Eh
Thermal correction to Gibbs Free Energy -0.002116 Eh
Sum of electronic and zero-point Energies -699.666241 Eh
Sum of electronic and thermal Energies -699.661213 Eh
Sum of electronic and thermal Enthalpies -699.660269 Eh
Sum of electronic and thermal Free Energies -699.694814 Eh

Energy Value Units

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6234 -2.2586 0.0000 2.3431

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.9731 -36.8240 -43.2528 1.0483 0.0000 0.0000

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Energies

Energy Value Units
SCF Done: -699.729965399 Eh

Energy Value Units

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6550 -2.3473 0.0000 2.4369

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.6118 -38.8103 -45.8677 1.2106 0.0000 -0.0000

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Energies

Energy Value Units
Zero-point correction 0.025704 Eh
Thermal correction to Energy 0.030086 Eh
Thermal correction to Enthalpy 0.031030 Eh
Thermal correction to Gibbs Free Energy -0.002094 Eh
Sum of electronic and zero-point Energies -699.704262 Eh
Sum of electronic and thermal Energies -699.699879 Eh
Sum of electronic and thermal Enthalpies -699.698935 Eh
Sum of electronic and thermal Free Energies -699.732059 Eh

Energy Value Units

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6550 -2.3473 0.0000 2.4369

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.6118 -38.8103 -45.8677 1.2106 -0.0000 -0.0000

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