GENERAL INFO

Title: Phorate_CONF794_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388053
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C7H17O2PS3
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: -1963.69584246 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1244 -3.8011 0.4929 5.6305

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.6985 -105.2000 -118.2836 17.5511 9.1893 -6.2407

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Energies

Energy Value Units
SCF Done: -1963.69584246 Eh
Zero-point correction 0.241974 Eh
Thermal correction to Energy 0.260558 Eh
Thermal correction to Enthalpy 0.261502 Eh
Thermal correction to Gibbs Free Energy 0.193227 Eh
Sum of electronic and zero-point Energies -1963.453868 Eh
Sum of electronic and thermal Energies -1963.435284 Eh
Sum of electronic and thermal Enthalpies -1963.434340 Eh
Sum of electronic and thermal Free Energies -1963.502615 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1244 -3.8011 0.4929 5.6305

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.6985 -105.2000 -118.2836 17.5511 9.1893 -6.2407

JOB |

Energies

Energy Value Units
SCF Done: -1963.69584246 Eh

Energy Value Units
HF -1963.6958425 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1244 -3.8011 0.4929 5.6305

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.6985 -105.2000 -118.2836 17.5511 9.1893 -6.2407

JOB |

Energies

Energy Value Units
SCF Done: -1963.69584246 Eh

Energy Value Units
HF -1963.6958425 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1244 -3.8011 0.4929 5.6305

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.6985 -105.2000 -118.2836 17.5511 9.1893 -6.2407

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1963.77100368 Eh

Energy Value Units
HF -1963.7710037 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1490 -3.7972 0.3198 5.6334

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.6888 -105.0551 -116.9132 17.2530 9.2433 -6.1676

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