GENERAL INFO

Title: Diazinon_CONF49_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388589
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: -1545.06119650 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2366 -1.1854 -1.4256 1.8691

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.6967 -113.1067 -136.7979 -3.7949 -0.3500 0.5090

JOB |

Energies

Energy Value Units
SCF Done: -1545.06119650 Eh
Zero-point correction 0.328304 Eh
Thermal correction to Energy 0.350750 Eh
Thermal correction to Enthalpy 0.351694 Eh
Thermal correction to Gibbs Free Energy 0.274523 Eh
Sum of electronic and zero-point Energies -1544.732892 Eh
Sum of electronic and thermal Energies -1544.710447 Eh
Sum of electronic and thermal Enthalpies -1544.709503 Eh
Sum of electronic and thermal Free Energies -1544.786674 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2366 -1.1854 -1.4256 1.8691

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.6967 -113.1067 -136.7979 -3.7949 -0.3500 0.5090

JOB |

Energies

Energy Value Units
SCF Done: -1545.06119650 Eh

Energy Value Units
HF -1545.0611965 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2366 -1.1854 -1.4256 1.8691

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.6967 -113.1067 -136.7979 -3.7949 -0.3500 0.5090

JOB |

Energies

Energy Value Units
SCF Done: -1545.06119650 Eh

Energy Value Units
HF -1545.0611965 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2366 -1.1854 -1.4256 1.8691

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.6967 -113.1067 -136.7979 -3.7949 -0.3500 0.5090

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1545.15565432 Eh

Energy Value Units
HF -1545.1556543 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1159 -1.1503 -1.5869 1.9633

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.0310 -113.1946 -135.8796 -3.6659 -0.8503 0.4037

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