GENERAL INFO

Title: Vamidothion_CONF7_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/387723
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: -1809.50822123 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.5178 -2.4350 -0.6087 9.8432

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.1272 -119.7403 -112.2247 8.8859 9.7224 2.5034

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Energies

Energy Value Units
SCF Done: -1809.50822123 Eh
Zero-point correction 0.272525 Eh
Thermal correction to Energy 0.293691 Eh
Thermal correction to Enthalpy 0.294635 Eh
Thermal correction to Gibbs Free Energy 0.221229 Eh
Sum of electronic and zero-point Energies -1809.235696 Eh
Sum of electronic and thermal Energies -1809.214531 Eh
Sum of electronic and thermal Enthalpies -1809.213587 Eh
Sum of electronic and thermal Free Energies -1809.286993 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.5178 -2.4350 -0.6087 9.8432

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.1272 -119.7403 -112.2247 8.8858 9.7224 2.5034

JOB |

Energies

Energy Value Units
SCF Done: -1809.50822123 Eh

Energy Value Units
HF -1809.5082212 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.5178 -2.4350 -0.6087 9.8432

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.1272 -119.7403 -112.2247 8.8859 9.7224 2.5034

JOB |

Energies

Energy Value Units
SCF Done: -1809.50822123 Eh

Energy Value Units
HF -1809.5082212 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.5178 -2.4350 -0.6087 9.8432

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.1272 -119.7403 -112.2247 8.8859 9.7224 2.5034

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1809.59898602 Eh

Energy Value Units
HF -1809.598986 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.4330 -2.3085 -0.5395 9.7264

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.2339 -119.0571 -111.8527 9.0597 9.8495 2.4076

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