GENERAL INFO

Title: Isofenphos_CONF125_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388314
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C15H24NO4PS
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: -1681.72792443 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7974 5.2968 3.2647 7.8568

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.9369 -137.4705 -154.2390 14.9719 -5.7519 1.1900

JOB |

Energies

Energy Value Units
SCF Done: -1681.72792443 Eh
Zero-point correction 0.378232 Eh
Thermal correction to Energy 0.403275 Eh
Thermal correction to Enthalpy 0.404219 Eh
Thermal correction to Gibbs Free Energy 0.322295 Eh
Sum of electronic and zero-point Energies -1681.349692 Eh
Sum of electronic and thermal Energies -1681.324650 Eh
Sum of electronic and thermal Enthalpies -1681.323706 Eh
Sum of electronic and thermal Free Energies -1681.405629 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7974 5.2968 3.2647 7.8568

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.9369 -137.4705 -154.2390 14.9719 -5.7519 1.1900

JOB |

Energies

Energy Value Units
SCF Done: -1681.72792443 Eh

Energy Value Units
HF -1681.7279244 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7974 5.2968 3.2647 7.8568

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.9369 -137.4705 -154.2390 14.9719 -5.7519 1.1900

JOB |

Energies

Energy Value Units
SCF Done: -1681.72792443 Eh

Energy Value Units
HF -1681.7279244 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7974 5.2968 3.2647 7.8568

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.9369 -137.4705 -154.2390 14.9719 -5.7519 1.1900

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1681.82503235 Eh

Energy Value Units
HF -1681.8250324 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7776 5.2676 3.1081 7.7610

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.1499 -137.4824 -153.3769 14.5993 -5.7968 1.6066

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