GENERAL INFO

Title: Vamidothion_CONF228_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/387725
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 n-Octanol
Eps= 9.862900
Eps(inf)= 2.043470

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Energies

Energy Value Units
SCF Done: -1809.50369062 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.2696 -0.4781 4.5467 10.3357

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.0708 -116.0130 -113.5924 -2.5829 -5.6549 6.7601

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Energies

Energy Value Units
SCF Done: -1809.50369062 Eh
Zero-point correction 0.272591 Eh
Thermal correction to Energy 0.293843 Eh
Thermal correction to Enthalpy 0.294787 Eh
Thermal correction to Gibbs Free Energy 0.220062 Eh
Sum of electronic and zero-point Energies -1809.231100 Eh
Sum of electronic and thermal Energies -1809.209848 Eh
Sum of electronic and thermal Enthalpies -1809.208903 Eh
Sum of electronic and thermal Free Energies -1809.283629 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.2696 -0.4781 4.5467 10.3357

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.0708 -116.0130 -113.5924 -2.5829 -5.6549 6.7601

JOB |

Energies

Energy Value Units
SCF Done: -1809.50369062 Eh

Energy Value Units
HF -1809.5036906 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.2696 -0.4781 4.5467 10.3357

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.0709 -116.0130 -113.5924 -2.5829 -5.6549 6.7601

JOB |

Energies

Energy Value Units
SCF Done: -1809.50369062 Eh

Energy Value Units
HF -1809.5036906 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.2696 -0.4781 4.5467 10.3357

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.0709 -116.0130 -113.5924 -2.5829 -5.6549 6.7601

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1809.59465058 Eh

Energy Value Units
HF -1809.5946506 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.2756 -0.5148 4.4169 10.2864

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.0306 -115.3808 -112.8482 -2.8381 -5.3397 6.3184

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