GENERAL INFO

Title: fenitrothion_CONF1_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/387696
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

JOB |

Energies

Energy Value Units
SCF Done: -1520.86921222 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0277 0.2313 -1.6354 6.2498

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.4513 -98.9829 -121.2802 -2.6291 -1.4137 0.5491

JOB |

Energies

Energy Value Units
SCF Done: -1520.86921222 Eh
Zero-point correction 0.213599 Eh
Thermal correction to Energy 0.231901 Eh
Thermal correction to Enthalpy 0.232845 Eh
Thermal correction to Gibbs Free Energy 0.163571 Eh
Sum of electronic and zero-point Energies -1520.655613 Eh
Sum of electronic and thermal Energies -1520.637311 Eh
Sum of electronic and thermal Enthalpies -1520.636367 Eh
Sum of electronic and thermal Free Energies -1520.705641 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0277 0.2313 -1.6354 6.2498

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.4513 -98.9829 -121.2802 -2.6291 -1.4137 0.5491

JOB |

Energies

Energy Value Units
SCF Done: -1520.86921222 Eh

Energy Value Units
HF -1520.8692122 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0277 0.2313 -1.6354 6.2498

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.4513 -98.9829 -121.2802 -2.6291 -1.4137 0.5491

JOB |

Energies

Energy Value Units
SCF Done: -1520.86921222 Eh

Energy Value Units
HF -1520.8692122 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0277 0.2313 -1.6354 6.2498

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.4513 -98.9829 -121.2802 -2.6291 -1.4137 0.5491

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1520.96548126 Eh

Energy Value Units
HF -1520.9654813 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8671 0.2298 -1.8011 6.1417

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.0513 -98.9628 -120.2277 -2.6167 -1.9697 0.4900

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