GENERAL INFO

Title: Vamidothion_CONF175_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/387727
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: -1809.50335239 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2203 -1.0349 -3.7313 7.3271

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.8089 -96.7283 -119.2379 7.9691 -0.6436 5.8814

JOB |

Energies

Energy Value Units
SCF Done: -1809.50335239 Eh
Zero-point correction 0.272406 Eh
Thermal correction to Energy 0.293411 Eh
Thermal correction to Enthalpy 0.294355 Eh
Thermal correction to Gibbs Free Energy 0.221380 Eh
Sum of electronic and zero-point Energies -1809.230946 Eh
Sum of electronic and thermal Energies -1809.209941 Eh
Sum of electronic and thermal Enthalpies -1809.208997 Eh
Sum of electronic and thermal Free Energies -1809.281973 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2203 -1.0349 -3.7313 7.3271

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.8089 -96.7284 -119.2379 7.9691 -0.6436 5.8814

JOB |

Energies

Energy Value Units
SCF Done: -1809.50335239 Eh

Energy Value Units
HF -1809.5033524 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2203 -1.0349 -3.7313 7.3271

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.8089 -96.7283 -119.2379 7.9692 -0.6436 5.8814

JOB |

Energies

Energy Value Units
SCF Done: -1809.50335239 Eh

Energy Value Units
HF -1809.5033524 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2203 -1.0349 -3.7313 7.3271

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.8089 -96.7283 -119.2379 7.9692 -0.6436 5.8814

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1809.59371510 Eh

Energy Value Units
HF -1809.5937151 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3165 -1.0774 -3.4945 7.2987

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.6553 -96.8095 -118.3165 8.0233 0.0235 5.7225

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