GENERAL INFO

Title: Disulfoton_CONF928_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388505
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: -2003.03034196 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1628 4.2553 2.7379 5.9672

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.8053 -115.1495 -106.8580 -6.2658 6.5848 -2.9315

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Energies

Energy Value Units
SCF Done: -2003.03034196 Eh
Zero-point correction 0.271441 Eh
Thermal correction to Energy 0.290989 Eh
Thermal correction to Enthalpy 0.291934 Eh
Thermal correction to Gibbs Free Energy 0.222094 Eh
Sum of electronic and zero-point Energies -2002.758901 Eh
Sum of electronic and thermal Energies -2002.739352 Eh
Sum of electronic and thermal Enthalpies -2002.738408 Eh
Sum of electronic and thermal Free Energies -2002.808248 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1628 4.2553 2.7379 5.9672

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.8053 -115.1495 -106.8580 -6.2658 6.5848 -2.9315

JOB |

Energies

Energy Value Units
SCF Done: -2003.03034196 Eh

Energy Value Units
HF -2003.030342 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1628 4.2553 2.7379 5.9672

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.8053 -115.1495 -106.8580 -6.2658 6.5848 -2.9315

JOB |

Energies

Energy Value Units
SCF Done: -2003.03034196 Eh

Energy Value Units
HF -2003.030342 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1628 4.2553 2.7379 5.9672

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.8053 -115.1495 -106.8580 -6.2658 6.5848 -2.9315

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -2003.10604412 Eh

Energy Value Units
HF -2003.1060441 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2891 4.2071 2.6243 5.9502

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.2560 -114.5677 -106.4548 -6.1119 6.4653 -2.7728

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