GENERAL INFO

Title: Azinphos-ethyl_CONF345_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388822
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C12H16N3O3PS2
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: -1994.96553519 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6679 2.6132 1.4422 6.4058

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.1408 -148.5707 -141.2961 -3.5672 11.9076 1.1018

JOB |

Energies

Energy Value Units
SCF Done: -1994.96553519 Eh
Zero-point correction 0.281522 Eh
Thermal correction to Energy 0.303092 Eh
Thermal correction to Enthalpy 0.304037 Eh
Thermal correction to Gibbs Free Energy 0.229735 Eh
Sum of electronic and zero-point Energies -1994.684013 Eh
Sum of electronic and thermal Energies -1994.662443 Eh
Sum of electronic and thermal Enthalpies -1994.661499 Eh
Sum of electronic and thermal Free Energies -1994.735800 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6679 2.6132 1.4422 6.4058

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.1408 -148.5707 -141.2961 -3.5672 11.9076 1.1018

JOB |

Energies

Energy Value Units
SCF Done: -1994.96553519 Eh

Energy Value Units
HF -1994.9655352 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6679 2.6132 1.4422 6.4058

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.1408 -148.5707 -141.2961 -3.5672 11.9076 1.1018

JOB |

Energies

Energy Value Units
SCF Done: -1994.96553519 Eh

Energy Value Units
HF -1994.9655352 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6679 2.6132 1.4422 6.4058

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.1408 -148.5707 -141.2961 -3.5672 11.9076 1.1018

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1995.06561226 Eh

Energy Value Units
HF -1995.0656123 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5527 2.5424 1.2707 6.2379

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.2533 -147.7917 -140.7207 -3.6295 11.8740 1.2464

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