GENERAL INFO

Title: Diazinon_CONF48_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388590
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: -1545.06106671 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4968 0.3139 -1.8003 1.8938

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.5231 -119.2833 -136.8933 -3.6006 1.3257 0.1036

JOB |

Energies

Energy Value Units
SCF Done: -1545.06106671 Eh
Zero-point correction 0.328401 Eh
Thermal correction to Energy 0.350757 Eh
Thermal correction to Enthalpy 0.351701 Eh
Thermal correction to Gibbs Free Energy 0.275222 Eh
Sum of electronic and zero-point Energies -1544.732666 Eh
Sum of electronic and thermal Energies -1544.710309 Eh
Sum of electronic and thermal Enthalpies -1544.709365 Eh
Sum of electronic and thermal Free Energies -1544.785845 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4968 0.3139 -1.8004 1.8938

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.5231 -119.2833 -136.8933 -3.6006 1.3257 0.1036

JOB |

Energies

Energy Value Units
SCF Done: -1545.06106671 Eh

Energy Value Units
HF -1545.0610667 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4968 0.3139 -1.8003 1.8938

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.5231 -119.2833 -136.8933 -3.6006 1.3257 0.1036

JOB |

Energies

Energy Value Units
SCF Done: -1545.06106671 Eh

Energy Value Units
HF -1545.0610667 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4968 0.3139 -1.8003 1.8938

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.5231 -119.2833 -136.8933 -3.6006 1.3257 0.1036

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1545.15560582 Eh

Energy Value Units
HF -1545.1556058 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5062 0.2031 -1.9414 2.0165

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.6058 -118.8080 -136.1184 -3.2922 1.7400 0.2643

Report data Creative Commons License
This HTML file Creative Commons License