GENERAL INFO

Title: Vamidothion_CONF308_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/387719
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: -1809.50450132 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.1400 0.7286 0.0082 8.1726

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.4744 -115.1143 -112.5829 -19.3110 7.0539 -0.7739

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Energies

Energy Value Units
SCF Done: -1809.50450132 Eh
Zero-point correction 0.272638 Eh
Thermal correction to Energy 0.293641 Eh
Thermal correction to Enthalpy 0.294585 Eh
Thermal correction to Gibbs Free Energy 0.222025 Eh
Sum of electronic and zero-point Energies -1809.231863 Eh
Sum of electronic and thermal Energies -1809.210861 Eh
Sum of electronic and thermal Enthalpies -1809.209917 Eh
Sum of electronic and thermal Free Energies -1809.282476 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.1400 0.7286 0.0082 8.1726

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.4744 -115.1143 -112.5829 -19.3110 7.0539 -0.7739

JOB |

Energies

Energy Value Units
SCF Done: -1809.50450132 Eh

Energy Value Units
HF -1809.5045013 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.1400 0.7286 0.0082 8.1726

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.4744 -115.1143 -112.5829 -19.3110 7.0539 -0.7739

JOB |

Energies

Energy Value Units
SCF Done: -1809.50450132 Eh

Energy Value Units
HF -1809.5045013 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.1400 0.7286 0.0082 8.1726

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.4744 -115.1143 -112.5829 -19.3110 7.0539 -0.7739

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1809.59424673 Eh

Energy Value Units
HF -1809.5942467 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.2827 0.5602 0.0324 8.3017

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.5359 -114.6341 -112.0039 -18.7457 7.0959 -0.7619

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