GENERAL INFO

Title: Diazinon_CONF16_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388592
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: -1545.06151414 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0762 1.2465 -1.3871 1.8664

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.6806 -114.3217 -136.8623 -4.8610 0.0450 0.2997

JOB |

Energies

Energy Value Units
SCF Done: -1545.06151414 Eh
Zero-point correction 0.328367 Eh
Thermal correction to Energy 0.350749 Eh
Thermal correction to Enthalpy 0.351693 Eh
Thermal correction to Gibbs Free Energy 0.274972 Eh
Sum of electronic and zero-point Energies -1544.733147 Eh
Sum of electronic and thermal Energies -1544.710765 Eh
Sum of electronic and thermal Enthalpies -1544.709821 Eh
Sum of electronic and thermal Free Energies -1544.786543 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0762 1.2465 -1.3871 1.8664

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.6806 -114.3217 -136.8623 -4.8610 0.0450 0.2997

JOB |

Energies

Energy Value Units
SCF Done: -1545.06151414 Eh

Energy Value Units
HF -1545.0615141 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0762 1.2465 -1.3871 1.8664

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.6806 -114.3217 -136.8623 -4.8610 0.0450 0.2997

JOB |

Energies

Energy Value Units
SCF Done: -1545.06151414 Eh

Energy Value Units
HF -1545.0615141 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0762 1.2465 -1.3871 1.8664

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.6806 -114.3217 -136.8623 -4.8610 0.0450 0.2997

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1545.15594497 Eh

Energy Value Units
HF -1545.155945 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0042 1.2057 -1.5588 1.9707

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.2008 -114.3452 -135.9505 -4.6672 0.6390 0.4147

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