GENERAL INFO

Title: Vamidothion_CONF175_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/387722
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C8H18NO4PS2
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: -1809.50162186 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.9541 -1.3155 -4.2598 9.1184

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.3890 -93.4680 -121.1394 12.1858 2.0920 6.2518

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Energies

Energy Value Units
SCF Done: -1809.50162186 Eh
Zero-point correction 0.272260 Eh
Thermal correction to Energy 0.293195 Eh
Thermal correction to Enthalpy 0.294140 Eh
Thermal correction to Gibbs Free Energy 0.222010 Eh
Sum of electronic and zero-point Energies -1809.229362 Eh
Sum of electronic and thermal Energies -1809.208427 Eh
Sum of electronic and thermal Enthalpies -1809.207482 Eh
Sum of electronic and thermal Free Energies -1809.279612 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.9541 -1.3155 -4.2598 9.1184

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.3890 -93.4680 -121.1394 12.1858 2.0920 6.2518

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Energies

Energy Value Units
SCF Done: -1809.50162186 Eh

Energy Value Units
HF -1809.5016219 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.9541 -1.3155 -4.2598 9.1184

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.3890 -93.4680 -121.1394 12.1858 2.0920 6.2518

JOB |

Energies

Energy Value Units
SCF Done: -1809.50162186 Eh

Energy Value Units
HF -1809.5016219 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.9541 -1.3155 -4.2598 9.1184

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.3890 -93.4680 -121.1394 12.1858 2.0920 6.2518

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1809.59153820 Eh

Energy Value Units
HF -1809.5915382 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.9733 -1.3585 -4.0027 9.0245

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.3705 -93.5332 -120.1656 12.1394 2.6572 6.0823

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