GENERAL INFO

Title: fenitrothion_CONF50_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/387683
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C9H12NO5PS
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: -1520.88096437 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1906 0.3528 -6.1723 8.7491

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.8747 -97.0994 -120.8186 -11.1151 -11.9098 -4.4911

JOB |

Energies

Energy Value Units
SCF Done: -1520.88096437 Eh
Zero-point correction 0.213025 Eh
Thermal correction to Energy 0.231244 Eh
Thermal correction to Enthalpy 0.232188 Eh
Thermal correction to Gibbs Free Energy 0.164790 Eh
Sum of electronic and zero-point Energies -1520.667940 Eh
Sum of electronic and thermal Energies -1520.649720 Eh
Sum of electronic and thermal Enthalpies -1520.648776 Eh
Sum of electronic and thermal Free Energies -1520.716175 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1906 0.3528 -6.1723 8.7491

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.8747 -97.0994 -120.8186 -11.1151 -11.9098 -4.4911

JOB |

Energies

Energy Value Units
SCF Done: -1520.88096437 Eh

Energy Value Units
HF -1520.8809644 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1906 0.3528 -6.1723 8.7491

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.8747 -97.0994 -120.8186 -11.1151 -11.9098 -4.4911

JOB |

Energies

Energy Value Units
SCF Done: -1520.88096437 Eh

Energy Value Units
HF -1520.8809644 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1906 0.3528 -6.1723 8.7491

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.8747 -97.0994 -120.8186 -11.1151 -11.9098 -4.4911

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1520.97449480 Eh

Energy Value Units
HF -1520.9744948 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2767 0.4697 -6.1816 8.8221

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.0816 -96.7459 -120.0406 -10.4955 -11.9858 -4.1323

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