GENERAL INFO

Title: fenitrothion_CONF30_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/387694
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: -1520.86743755 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3389 -1.1535 0.4375 4.5109

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.0788 -111.5566 -114.7588 10.3098 -2.8248 -1.5952

JOB |

Energies

Energy Value Units
SCF Done: -1520.86743755 Eh
Zero-point correction 0.213615 Eh
Thermal correction to Energy 0.231916 Eh
Thermal correction to Enthalpy 0.232860 Eh
Thermal correction to Gibbs Free Energy 0.164363 Eh
Sum of electronic and zero-point Energies -1520.653822 Eh
Sum of electronic and thermal Energies -1520.635522 Eh
Sum of electronic and thermal Enthalpies -1520.634578 Eh
Sum of electronic and thermal Free Energies -1520.703075 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3389 -1.1535 0.4375 4.5109

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.0788 -111.5566 -114.7588 10.3098 -2.8248 -1.5952

JOB |

Energies

Energy Value Units
SCF Done: -1520.86743755 Eh

Energy Value Units
HF -1520.8674376 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3389 -1.1535 0.4375 4.5109

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.0788 -111.5566 -114.7588 10.3098 -2.8248 -1.5952

JOB |

Energies

Energy Value Units
SCF Done: -1520.86743755 Eh

Energy Value Units
HF -1520.8674376 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3389 -1.1535 0.4375 4.5109

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.0788 -111.5566 -114.7588 10.3098 -2.8248 -1.5952

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1520.96434214 Eh

Energy Value Units
HF -1520.9643421 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2592 -1.2244 0.2009 4.4362

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.0737 -110.8844 -113.7406 10.3722 -2.1734 -1.5769

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