GENERAL INFO

Title: Azinphos-ethyl_CONF275_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388824
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: -1994.96466810 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1388 2.9559 -0.2669 5.9343

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.3648 -144.1063 -145.6422 3.6535 11.5847 3.8877

JOB |

Energies

Energy Value Units
SCF Done: -1994.96466810 Eh
Zero-point correction 0.281754 Eh
Thermal correction to Energy 0.303181 Eh
Thermal correction to Enthalpy 0.304126 Eh
Thermal correction to Gibbs Free Energy 0.230187 Eh
Sum of electronic and zero-point Energies -1994.682914 Eh
Sum of electronic and thermal Energies -1994.661487 Eh
Sum of electronic and thermal Enthalpies -1994.660543 Eh
Sum of electronic and thermal Free Energies -1994.734481 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1388 2.9559 -0.2669 5.9343

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.3648 -144.1063 -145.6422 3.6535 11.5847 3.8877

JOB |

Energies

Energy Value Units
SCF Done: -1994.96466810 Eh

Energy Value Units
HF -1994.9646681 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1388 2.9559 -0.2669 5.9343

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.3648 -144.1063 -145.6422 3.6535 11.5847 3.8877

JOB |

Energies

Energy Value Units
SCF Done: -1994.96466810 Eh

Energy Value Units
HF -1994.9646681 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1388 2.9559 -0.2669 5.9343

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.3648 -144.1063 -145.6422 3.6535 11.5847 3.8877

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1995.06460764 Eh

Energy Value Units
HF -1995.0646076 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0578 2.7799 -0.3336 5.7811

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.5981 -143.3427 -144.9932 3.6552 11.5227 3.8215

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