GENERAL INFO

Title: fenitrothion_CONF18_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/387686
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: -1520.88078677 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7893 1.9942 -6.7499 9.1134

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.5685 -98.4786 -119.6799 5.1499 9.6213 -0.9420

JOB |

Energies

Energy Value Units
SCF Done: -1520.88078677 Eh
Zero-point correction 0.212937 Eh
Thermal correction to Energy 0.231207 Eh
Thermal correction to Enthalpy 0.232151 Eh
Thermal correction to Gibbs Free Energy 0.164469 Eh
Sum of electronic and zero-point Energies -1520.667850 Eh
Sum of electronic and thermal Energies -1520.649580 Eh
Sum of electronic and thermal Enthalpies -1520.648635 Eh
Sum of electronic and thermal Free Energies -1520.716317 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7893 1.9942 -6.7499 9.1134

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.5685 -98.4786 -119.6799 5.1499 9.6213 -0.9420

JOB |

Energies

Energy Value Units
SCF Done: -1520.88078677 Eh

Energy Value Units
HF -1520.8807868 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7893 1.9942 -6.7499 9.1134

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.5685 -98.4786 -119.6799 5.1499 9.6213 -0.9420

JOB |

Energies

Energy Value Units
SCF Done: -1520.88078677 Eh

Energy Value Units
HF -1520.8807868 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7893 1.9942 -6.7499 9.1134

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.5685 -98.4786 -119.6799 5.1499 9.6213 -0.9420

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1520.97434115 Eh

Energy Value Units
HF -1520.9743412 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8897 1.8573 -6.7447 9.1448

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.7198 -98.0983 -118.9502 5.5076 9.7043 -1.0607

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