GENERAL INFO

Title: Vamidothion_CONF214_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/387721
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

JOB |

Energies

Energy Value Units
SCF Done: -1809.50108466 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4944 -3.6637 -3.0108 8.0414

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.4080 -102.6473 -113.3556 0.7047 -2.4664 6.9069

JOB |

Energies

Energy Value Units
SCF Done: -1809.50108466 Eh
Zero-point correction 0.272402 Eh
Thermal correction to Energy 0.293370 Eh
Thermal correction to Enthalpy 0.294314 Eh
Thermal correction to Gibbs Free Energy 0.221696 Eh
Sum of electronic and zero-point Energies -1809.228683 Eh
Sum of electronic and thermal Energies -1809.207714 Eh
Sum of electronic and thermal Enthalpies -1809.206770 Eh
Sum of electronic and thermal Free Energies -1809.279389 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4944 -3.6637 -3.0108 8.0414

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.4080 -102.6473 -113.3556 0.7047 -2.4664 6.9069

JOB |

Energies

Energy Value Units
SCF Done: -1809.50108466 Eh

Energy Value Units
HF -1809.5010847 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4944 -3.6637 -3.0108 8.0414

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.4080 -102.6473 -113.3556 0.7047 -2.4664 6.9069

JOB |

Energies

Energy Value Units
SCF Done: -1809.50108466 Eh

Energy Value Units
HF -1809.5010847 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4944 -3.6637 -3.0108 8.0414

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.4080 -102.6473 -113.3556 0.7047 -2.4664 6.9069

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1809.59082856 Eh

Energy Value Units
HF -1809.5908286 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6854 -3.5154 -2.8489 8.0727

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.6498 -102.2167 -112.7922 1.3370 -1.7538 6.7991

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