GENERAL INFO

Title: Terbufos_CONF611_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/387811
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C9H21O2PS3
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: -2042.35290662 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8385 6.2582 4.1177 7.7137

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.5117 -121.2581 -134.9367 10.3512 -2.2928 -5.7527

JOB |

Energies

Energy Value Units
SCF Done: -2042.35290662 Eh
Zero-point correction 0.297584 Eh
Thermal correction to Energy 0.318678 Eh
Thermal correction to Enthalpy 0.319622 Eh
Thermal correction to Gibbs Free Energy 0.245538 Eh
Sum of electronic and zero-point Energies -2042.055322 Eh
Sum of electronic and thermal Energies -2042.034228 Eh
Sum of electronic and thermal Enthalpies -2042.033284 Eh
Sum of electronic and thermal Free Energies -2042.107368 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8385 6.2582 4.1177 7.7137

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.5117 -121.2581 -134.9367 10.3512 -2.2928 -5.7527

JOB |

Energies

Energy Value Units
SCF Done: -2042.35290662 Eh

Energy Value Units
HF -2042.3529066 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8385 6.2582 4.1177 7.7137

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.5117 -121.2581 -134.9367 10.3512 -2.2928 -5.7527

JOB |

Energies

Energy Value Units
SCF Done: -2042.35290662 Eh

Energy Value Units
HF -2042.3529066 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8385 6.2582 4.1177 7.7137

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.5117 -121.2581 -134.9367 10.3512 -2.2928 -5.7527

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2042.43148062 Eh

Energy Value Units
HF -2042.4314806 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8314 6.2483 4.0632 7.6749

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.6480 -121.0403 -133.6045 10.2209 -1.9490 -5.8342

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