GENERAL INFO

Title: /HSO4_- HSO4_-_Cs_2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322454
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: -688.655700716 Eh

Energy Value Units

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Energies

Energy Value Units
SCF Done: -688.655700716 Eh
Zero-point correction 0.022477 Eh
Thermal correction to Energy 0.028094 Eh
Thermal correction to Enthalpy 0.029038 Eh
Thermal correction to Gibbs Free Energy -0.006669 Eh
Sum of electronic and zero-point Energies -688.633224 Eh
Sum of electronic and thermal Energies -688.627607 Eh
Sum of electronic and thermal Enthalpies -688.626663 Eh
Sum of electronic and thermal Free Energies -688.662370 Eh

Energy Value Units

IR spectrum

Selected frequency:

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Energies

Energy Value Units
SCF Done: -693.736171088 Eh

Energy Value Units

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6779 -1.7057 -0.0000 3.1750

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.5652 -44.3722 -46.1307 3.9612 -0.0000 0.0000

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Energies

Energy Value Units
SCF Done: -693.736171088 Eh
Zero-point correction 0.026128 Eh
Thermal correction to Energy 0.030467 Eh
Thermal correction to Enthalpy 0.031411 Eh
Thermal correction to Gibbs Free Energy -0.001735 Eh
Sum of electronic and zero-point Energies -693.710043 Eh
Sum of electronic and thermal Energies -693.705705 Eh
Sum of electronic and thermal Enthalpies -693.704760 Eh
Sum of electronic and thermal Free Energies -693.737906 Eh

Energy Value Units

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6779 -1.7057 -0.0000 3.1750

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.5652 -44.3722 -46.1307 3.9612 0.0000 -0.0000

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Energies

Energy Value Units
SCF Done: -697.526872843 Eh

Energy Value Units

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6069 -1.4985 0.0000 3.0069

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.0836 -42.3020 -44.1723 3.5165 0.0000 0.0000

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Energies

Energy Value Units
SCF Done: -697.526872843 Eh
Zero-point correction 0.029736 Eh
Thermal correction to Energy 0.034397 Eh
Thermal correction to Enthalpy 0.035341 Eh
Thermal correction to Gibbs Free Energy 0.001327 Eh
Sum of electronic and zero-point Energies -697.497137 Eh
Sum of electronic and thermal Energies -697.492476 Eh
Sum of electronic and thermal Enthalpies -697.491532 Eh
Sum of electronic and thermal Free Energies -697.525546 Eh

Energy Value Units

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6069 -1.4985 -0.0000 3.0069

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.0836 -42.3020 -44.1723 3.5165 -0.0000 -0.0000

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Energies

Energy Value Units
SCF Done: -697.546071410 Eh

Energy Value Units

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7290 -1.4795 -0.0000 3.1042

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.2000 -43.7286 -45.6680 3.6345 0.0000 0.0000

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Energies

Energy Value Units
Zero-point correction 0.029547 Eh
Thermal correction to Energy 0.034133 Eh
Thermal correction to Enthalpy 0.035077 Eh
Thermal correction to Gibbs Free Energy 0.001440 Eh
Sum of electronic and zero-point Energies -697.516524 Eh
Sum of electronic and thermal Energies -697.511938 Eh
Sum of electronic and thermal Enthalpies -697.510994 Eh
Sum of electronic and thermal Free Energies -697.544632 Eh

Energy Value Units

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7290 -1.4795 -0.0000 3.1042

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.2000 -43.7286 -45.6680 3.6345 0.0000 0.0000

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Energies

Energy Value Units
SCF Done: -697.519331766 Eh

alpha-alpha T2 = 0.3685965156e-01 E2 = -0.1234266243e+00
alpha-beta T2 = 0.1808542941e+00 E2 = -0.6226466132e+00
beta-beta T2 = 0.3685965156e-01 E2 = -0.1234266243e+00
ANorm 0.1120077496e+01
E2 -0.8694998618e+00
EUMP2 -0.69838883162756e+03
Energy Value Units

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2821 -1.5259 -0.0000 2.7453

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.8712 -42.6934 -44.5939 3.5602 -0.0000 0.0000

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Energies

Energy Value Units
SCF Done: -697.519331766 Eh
Zero-point correction 0.026838 Eh
Thermal correction to Energy 0.031038 Eh
Thermal correction to Enthalpy 0.031982 Eh
Thermal correction to Gibbs Free Energy -0.000832 Eh
Sum of electronic and zero-point Energies -698.361993 Eh
Sum of electronic and thermal Energies -698.357794 Eh
Sum of electronic and thermal Enthalpies -698.356850 Eh
Sum of electronic and thermal Free Energies -698.389664 Eh

alpha-alpha T2 = 0.3685965163e-01 E2 = -0.1234266244e+00
alpha-beta T2 = 0.1808542943e+00 E2 = -0.6226466135e+00
beta-beta T2 = 0.3685965163e-01 E2 = -0.1234266244e+00
ANorm 0.1584028786e+01
E2 -0.8694998623e+00
EUMP2 -0.69838883162806e+03
Energy Value Units

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2821 -1.5259 -0.0000 2.7453

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.8712 -42.6934 -44.5939 3.5602 -0.0000 0.0000

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Energies

Energy Value Units
SCF Done: -697.536858865 Eh

alpha-alpha T2 = 0.3974643786e-01 E2 = -0.1275855011e+00
alpha-beta T2 = 0.1926790176e+00 E2 = -0.6409132055e+00
beta-beta T2 = 0.3974643786e-01 E2 = -0.1275855011e+00
ANorm 0.1127905977e+01
E2 -0.8960842078e+00
EUMP2 -0.69843294307240e+03
Energy Value Units

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3964 -1.5089 0.0000 2.8319

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.1008 -44.2149 -46.1849 3.7324 -0.0000 0.0000

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Energies

Energy Value Units
SCF Done: -697.536858865 Eh
Zero-point correction 0.026356 Eh
Thermal correction to Energy 0.031354 Eh
Thermal correction to Enthalpy 0.032298 Eh
Thermal correction to Gibbs Free Energy -0.002225 Eh
Sum of electronic and zero-point Energies -698.406587 Eh
Sum of electronic and thermal Energies -698.401589 Eh
Sum of electronic and thermal Enthalpies -698.400645 Eh
Sum of electronic and thermal Free Energies -698.435168 Eh

alpha-alpha T2 = 0.3974643817e-01 E2 = -0.1275855017e+00
alpha-beta T2 = 0.1926790188e+00 E2 = -0.6409132075e+00
beta-beta T2 = 0.3974643817e-01 E2 = -0.1275855017e+00
ANorm 0.1595099931e+01
E2 -0.8960842110e+00
EUMP2 -0.69843294307556e+03
Energy Value Units

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3964 -1.5089 0.0000 2.8319

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.1008 -44.2149 -46.1849 3.7324 -0.0000 0.0000

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Energies

Energy Value Units
SCF Done: -697.525977146 Eh

alpha-alpha T2 = 0.3693950631e-01 E2 = -0.1238514557e+00
alpha-beta T2 = 0.1812996669e+00 E2 = -0.6267593613e+00
beta-beta T2 = 0.3693950631e-01 E2 = -0.1238514557e+00
ANorm 0.1120347571e+01
E2 -0.8744622727e+00
EUMP2 -0.69840043941835e+03
Energy Value Units

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2807 -1.5107 0.0000 2.7357

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.8637 -42.6938 -44.5621 3.4928 -0.0000 -0.0000

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Energies

Energy Value Units
SCF Done: -697.525977146 Eh
Zero-point correction 0.027021 Eh
Thermal correction to Energy 0.031226 Eh
Thermal correction to Enthalpy 0.032170 Eh
Thermal correction to Gibbs Free Energy -0.000651 Eh
Sum of electronic and zero-point Energies -698.373418 Eh
Sum of electronic and thermal Energies -698.369214 Eh
Sum of electronic and thermal Enthalpies -698.368269 Eh
Sum of electronic and thermal Free Energies -698.401091 Eh

alpha-alpha T2 = 0.3693950682e-01 E2 = -0.1238514567e+00
alpha-beta T2 = 0.1812996688e+00 E2 = -0.6267593644e+00
beta-beta T2 = 0.3693950682e-01 E2 = -0.1238514567e+00
ANorm 0.1584410731e+01
E2 -0.8744622778e+00
EUMP2 -0.69840043942342e+03
Energy Value Units

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2807 -1.5107 -0.0000 2.7357

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.8637 -42.6938 -44.5621 3.4928 -0.0000 -0.0000

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Energies

Energy Value Units
SCF Done: -697.543584961 Eh

alpha-alpha T2 = 0.3983974264e-01 E2 = -0.1280283096e+00
alpha-beta T2 = 0.1931777049e+00 E2 = -0.6450483093e+00
beta-beta T2 = 0.3983974264e-01 E2 = -0.1280283096e+00
ANorm 0.1128209728e+01
E2 -0.9011049284e+00
EUMP2 -0.69844468988951e+03
Energy Value Units

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3799 -1.4899 0.0000 2.8078

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.1175 -44.2284 -46.1440 3.6566 0.0000 -0.0000

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Energies

Energy Value Units
SCF Done: -697.543584961 Eh
Zero-point correction 0.026494 Eh
Thermal correction to Energy 0.031548 Eh
Thermal correction to Enthalpy 0.032492 Eh
Thermal correction to Gibbs Free Energy -0.002297 Eh
Sum of electronic and zero-point Energies -698.418196 Eh
Sum of electronic and thermal Energies -698.413142 Eh
Sum of electronic and thermal Enthalpies -698.412197 Eh
Sum of electronic and thermal Free Energies -698.446987 Eh

alpha-alpha T2 = 0.3983974312e-01 E2 = -0.1280283104e+00
alpha-beta T2 = 0.1931777068e+00 E2 = -0.6450483123e+00
beta-beta T2 = 0.3983974312e-01 E2 = -0.1280283104e+00
ANorm 0.1595529500e+01
E2 -0.9011049331e+00
EUMP2 -0.69844468989422e+03
Energy Value Units

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3799 -1.4899 -0.0000 2.8078

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.1175 -44.2284 -46.1440 3.6566 -0.0000 0.0000

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Energies

Energy Value Units
SCF Done: -699.686661562 Eh

Energy Value Units

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0422 -1.3743 0.0000 2.4615

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.6831 -41.6775 -43.4528 3.2569 0.0000 0.0000

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Energies

Energy Value Units
SCF Done: -699.686661562 Eh
Zero-point correction 0.026190 Eh
Thermal correction to Energy 0.030468 Eh
Thermal correction to Enthalpy 0.031412 Eh
Thermal correction to Gibbs Free Energy -0.001533 Eh
Sum of electronic and zero-point Energies -699.660472 Eh
Sum of electronic and thermal Energies -699.656193 Eh
Sum of electronic and thermal Enthalpies -699.655249 Eh
Sum of electronic and thermal Free Energies -699.688195 Eh

Energy Value Units

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0422 -1.3743 0.0000 2.4615

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.6831 -41.6775 -43.4528 3.2569 0.0000 0.0000

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Energies

Energy Value Units
SCF Done: -699.724509460 Eh

Energy Value Units

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1239 -1.3968 -0.0000 2.5420

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.8320 -44.1396 -46.0969 3.5733 -0.0000 0.0000

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Energies

Energy Value Units
Zero-point correction 0.025942 Eh
Thermal correction to Energy 0.031007 Eh
Thermal correction to Enthalpy 0.031951 Eh
Thermal correction to Gibbs Free Energy -0.002716 Eh
Sum of electronic and zero-point Energies -699.698568 Eh
Sum of electronic and thermal Energies -699.693502 Eh
Sum of electronic and thermal Enthalpies -699.692558 Eh
Sum of electronic and thermal Free Energies -699.727225 Eh

Energy Value Units

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1239 -1.3968 -0.0000 2.5420

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.8320 -44.1396 -46.0969 3.5733 0.0000 0.0000

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Energies

Energy Value Units
SCF Done: -699.692228240 Eh

Energy Value Units

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0589 -1.3538 0.0000 2.4641

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.6500 -41.6862 -43.4267 3.1918 -0.0000 0.0000

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Energies

Energy Value Units
SCF Done: -699.692228240 Eh
Zero-point correction 0.026306 Eh
Thermal correction to Energy 0.030586 Eh
Thermal correction to Enthalpy 0.031530 Eh
Thermal correction to Gibbs Free Energy -0.001416 Eh
Sum of electronic and zero-point Energies -699.665922 Eh
Sum of electronic and thermal Energies -699.661643 Eh
Sum of electronic and thermal Enthalpies -699.660698 Eh
Sum of electronic and thermal Free Energies -699.693644 Eh

Energy Value Units

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0589 -1.3538 -0.0000 2.4641

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.6500 -41.6862 -43.4267 3.1918 -0.0000 -0.0000

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Energies

Energy Value Units
SCF Done: -699.730219179 Eh

Energy Value Units

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1178 -1.3725 0.0000 2.5236

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.8384 -44.1547 -46.0677 3.4959 0.0000 0.0000

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Energies

Energy Value Units
Zero-point correction 0.025987 Eh
Thermal correction to Energy 0.031108 Eh
Thermal correction to Enthalpy 0.032052 Eh
Thermal correction to Gibbs Free Energy -0.002904 Eh
Sum of electronic and zero-point Energies -699.704233 Eh
Sum of electronic and thermal Energies -699.699111 Eh
Sum of electronic and thermal Enthalpies -699.698167 Eh
Sum of electronic and thermal Free Energies -699.733123 Eh

Energy Value Units

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1178 -1.3725 -0.0000 2.5236

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.8384 -44.1547 -46.0677 3.4959 -0.0000 0.0000

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