GENERAL INFO

Title: Vamidothion_CONF308_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/387724
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

JOB |

Energies

Energy Value Units
SCF Done: -1809.50689837 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.7406 0.8151 0.0967 7.7840

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.7132 -115.3468 -112.5938 -17.9963 6.3637 -0.5684

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Energies

Energy Value Units
SCF Done: -1809.50689837 Eh
Zero-point correction 0.272741 Eh
Thermal correction to Energy 0.293728 Eh
Thermal correction to Enthalpy 0.294672 Eh
Thermal correction to Gibbs Free Energy 0.222357 Eh
Sum of electronic and zero-point Energies -1809.234157 Eh
Sum of electronic and thermal Energies -1809.213170 Eh
Sum of electronic and thermal Enthalpies -1809.212226 Eh
Sum of electronic and thermal Free Energies -1809.284542 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.7406 0.8151 0.0967 7.7840

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.7131 -115.3468 -112.5938 -17.9963 6.3637 -0.5685

JOB |

Energies

Energy Value Units
SCF Done: -1809.50689837 Eh

Energy Value Units
HF -1809.5068984 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.7406 0.8151 0.0967 7.7840

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.7132 -115.3468 -112.5938 -17.9963 6.3637 -0.5684

JOB |

Energies

Energy Value Units
SCF Done: -1809.50689837 Eh

Energy Value Units
HF -1809.5068984 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.7406 0.8151 0.0967 7.7840

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.7132 -115.3468 -112.5938 -17.9963 6.3637 -0.5684

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1809.59733087 Eh

Energy Value Units
HF -1809.5973309 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.8694 0.6548 0.1255 7.8976

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.8290 -114.9133 -112.0390 -17.4402 6.3555 -0.5652

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