GENERAL INFO

Title: Azinphos-methyl_CONF45_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388809
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C10H12N3O3PS2
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: -1916.29566171 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2845 0.3851 -0.2776 4.3107

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.2068 -128.6794 -131.5189 -6.4509 -11.4580 -0.1514

JOB |

Energies

Energy Value Units
SCF Done: -1916.29566171 Eh
Zero-point correction 0.224862 Eh
Thermal correction to Energy 0.243981 Eh
Thermal correction to Enthalpy 0.244925 Eh
Thermal correction to Gibbs Free Energy 0.176096 Eh
Sum of electronic and zero-point Energies -1916.070800 Eh
Sum of electronic and thermal Energies -1916.051681 Eh
Sum of electronic and thermal Enthalpies -1916.050737 Eh
Sum of electronic and thermal Free Energies -1916.119565 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2845 0.3851 -0.2776 4.3107

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.2068 -128.6794 -131.5189 -6.4509 -11.4580 -0.1514

JOB |

Energies

Energy Value Units
SCF Done: -1916.29566171 Eh

Energy Value Units
HF -1916.2956617 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2845 0.3851 -0.2776 4.3107

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.2068 -128.6794 -131.5189 -6.4509 -11.4580 -0.1514

JOB |

Energies

Energy Value Units
SCF Done: -1916.29566171 Eh

Energy Value Units
HF -1916.2956617 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2845 0.3851 -0.2776 4.3107

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.2068 -128.6794 -131.5189 -6.4509 -11.4580 -0.1514

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1916.39217253 Eh

Energy Value Units
HF -1916.3921725 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3099 0.3605 -0.2211 4.3306

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.5355 -128.4473 -130.6137 -6.3773 -11.4431 -0.0923

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