GENERAL INFO

Title: Disulfoton_CONF1025_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388508
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C8H19O2PS3
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: -2003.02949249 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6232 1.0727 -0.7441 3.8512

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.1911 -102.1014 -118.9560 13.9390 2.1718 4.6989

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Energies

Energy Value Units
SCF Done: -2003.02949249 Eh
Zero-point correction 0.271578 Eh
Thermal correction to Energy 0.291052 Eh
Thermal correction to Enthalpy 0.291996 Eh
Thermal correction to Gibbs Free Energy 0.222644 Eh
Sum of electronic and zero-point Energies -2002.757914 Eh
Sum of electronic and thermal Energies -2002.738441 Eh
Sum of electronic and thermal Enthalpies -2002.737497 Eh
Sum of electronic and thermal Free Energies -2002.806848 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6232 1.0727 -0.7441 3.8512

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.1911 -102.1014 -118.9560 13.9390 2.1718 4.6988

JOB |

Energies

Energy Value Units
SCF Done: -2003.02949249 Eh

Energy Value Units
HF -2003.0294925 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6232 1.0727 -0.7441 3.8512

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.1911 -102.1014 -118.9560 13.9390 2.1718 4.6988

JOB |

Energies

Energy Value Units
SCF Done: -2003.02949249 Eh

Energy Value Units
HF -2003.0294925 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6232 1.0727 -0.7441 3.8512

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.1911 -102.1014 -118.9560 13.9390 2.1718 4.6988

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -2003.10597361 Eh

Energy Value Units
HF -2003.1059736 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7484 1.0686 -0.8404 3.9873

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.6872 -102.1269 -117.9349 13.7101 1.9661 4.4349

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