GENERAL INFO

Title: Phorate_CONF572_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388057
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: -1963.69577997 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6329 3.1264 -6.6694 7.3929

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2700 -104.7470 -118.9228 -2.7787 -0.4443 5.2251

JOB |

Energies

Energy Value Units
SCF Done: -1963.69577997 Eh
Zero-point correction 0.242142 Eh
Thermal correction to Energy 0.260603 Eh
Thermal correction to Enthalpy 0.261548 Eh
Thermal correction to Gibbs Free Energy 0.193742 Eh
Sum of electronic and zero-point Energies -1963.453638 Eh
Sum of electronic and thermal Energies -1963.435177 Eh
Sum of electronic and thermal Enthalpies -1963.434232 Eh
Sum of electronic and thermal Free Energies -1963.502038 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6329 3.1264 -6.6694 7.3929

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2700 -104.7470 -118.9228 -2.7787 -0.4443 5.2251

JOB |

Energies

Energy Value Units
SCF Done: -1963.69577997 Eh

Energy Value Units
HF -1963.69578 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6329 3.1264 -6.6694 7.3929

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2700 -104.7470 -118.9228 -2.7787 -0.4443 5.2251

JOB |

Energies

Energy Value Units
SCF Done: -1963.69577997 Eh

Energy Value Units
HF -1963.69578 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6329 3.1264 -6.6694 7.3929

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2700 -104.7470 -118.9228 -2.7787 -0.4443 5.2251

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1963.77008605 Eh

Energy Value Units
HF -1963.7700861 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6829 3.2733 -6.5140 7.3221

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.1945 -104.3145 -117.9133 -2.4735 -0.5890 5.2555

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