GENERAL INFO

Title: Diazinon_CONF9_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388588
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: -1545.06113017 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2689 1.4870 -1.2713 1.9748

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.9081 -115.6631 -136.6089 -5.1316 -0.2399 1.6830

JOB |

Energies

Energy Value Units
SCF Done: -1545.06113017 Eh
Zero-point correction 0.328347 Eh
Thermal correction to Energy 0.350667 Eh
Thermal correction to Enthalpy 0.351611 Eh
Thermal correction to Gibbs Free Energy 0.274676 Eh
Sum of electronic and zero-point Energies -1544.732783 Eh
Sum of electronic and thermal Energies -1544.710463 Eh
Sum of electronic and thermal Enthalpies -1544.709519 Eh
Sum of electronic and thermal Free Energies -1544.786454 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2689 1.4870 -1.2713 1.9748

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.9081 -115.6631 -136.6089 -5.1316 -0.2399 1.6830

JOB |

Energies

Energy Value Units
SCF Done: -1545.06113017 Eh

Energy Value Units
HF -1545.0611302 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2689 1.4870 -1.2713 1.9748

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.9081 -115.6631 -136.6089 -5.1316 -0.2399 1.6830

JOB |

Energies

Energy Value Units
SCF Done: -1545.06113017 Eh

Energy Value Units
HF -1545.0611302 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2689 1.4870 -1.2713 1.9748

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.9081 -115.6631 -136.6089 -5.1316 -0.2399 1.6830

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1545.15548687 Eh

Energy Value Units
HF -1545.1554869 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1680 1.4468 -1.4487 2.0543

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.4338 -115.6087 -135.7106 -4.9351 0.3716 1.7898

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