GENERAL INFO

Title: Diazinon_CONF18_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388591
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C12H21N2O3PS
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: -1545.06093297 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1147 -1.2507 -1.1098 1.6760

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.8427 -112.6824 -136.6863 1.8747 -0.2805 -1.5763

JOB |

Energies

Energy Value Units
SCF Done: -1545.06093297 Eh
Zero-point correction 0.328366 Eh
Thermal correction to Energy 0.350746 Eh
Thermal correction to Enthalpy 0.351690 Eh
Thermal correction to Gibbs Free Energy 0.274718 Eh
Sum of electronic and zero-point Energies -1544.732567 Eh
Sum of electronic and thermal Energies -1544.710187 Eh
Sum of electronic and thermal Enthalpies -1544.709243 Eh
Sum of electronic and thermal Free Energies -1544.786215 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1147 -1.2507 -1.1098 1.6760

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.8427 -112.6824 -136.6863 1.8747 -0.2805 -1.5763

JOB |

Energies

Energy Value Units
SCF Done: -1545.06093297 Eh

Energy Value Units
HF -1545.060933 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1147 -1.2507 -1.1098 1.6760

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.8427 -112.6824 -136.6863 1.8747 -0.2805 -1.5763

JOB |

Energies

Energy Value Units
SCF Done: -1545.06093297 Eh

Energy Value Units
HF -1545.060933 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1147 -1.2507 -1.1098 1.6760

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.8427 -112.6824 -136.6863 1.8747 -0.2805 -1.5763

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1545.15541454 Eh

Energy Value Units
HF -1545.1554145 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0034 -1.2464 -1.2755 1.7834

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.2026 -112.8078 -135.7184 1.8842 0.2164 -1.4941

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