GENERAL INFO

Title: Phenthoate_CONF136_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388072
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C12H17O4PS2
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP TD-FC - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

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Energies

Energy Value Units
SCF Done: -1906.55997383 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9309 1.1731 -2.2359 3.1787

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.2463 -119.5773 -142.7153 2.4577 15.8885 -6.0615

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Energies

Energy Value Units
SCF Done: -1906.55997383 Eh
Zero-point correction 0.279323 Eh
Thermal correction to Energy 0.301413 Eh
Thermal correction to Enthalpy 0.302357 Eh
Thermal correction to Gibbs Free Energy 0.224899 Eh
Sum of electronic and zero-point Energies -1906.280651 Eh
Sum of electronic and thermal Energies -1906.258561 Eh
Sum of electronic and thermal Enthalpies -1906.257617 Eh
Sum of electronic and thermal Free Energies -1906.335075 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9309 1.1731 -2.2359 3.1787

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.2463 -119.5773 -142.7153 2.4577 15.8885 -6.0615

JOB |

Energies

Energy Value Units
SCF Done: -1906.55997383 Eh

Energy Value Units
HF -1906.5599738 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9309 1.1731 -2.2359 3.1787

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.2463 -119.5773 -142.7153 2.4577 15.8885 -6.0615

JOB |

Energies

Energy Value Units
SCF Done: -1906.55997383 Eh

Energy Value Units
HF -1906.5599738 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9309 1.1731 -2.2359 3.1787

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.2463 -119.5772 -142.7153 2.4577 15.8885 -6.0615

Final Excitation Energies

no. Type Energy (eV) Wavelength (nm) Osc. s^2 Orbitals

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Energies

Energy Value Units
SCF Done: -1906.65242179 Eh

Energy Value Units
HF -1906.6524218 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8201 1.3306 -2.1702 3.1294

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.5831 -119.5274 -142.0048 1.9297 16.1210 -5.8140

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