GENERAL INFO

Title: Azinphos-ethyl_CONF280_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388823
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: -1994.96466813 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1387 2.9562 -0.2663 5.9343

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.3625 -144.1090 -145.6406 3.6496 11.5861 3.8882

JOB |

Energies

Energy Value Units
SCF Done: -1994.96466813 Eh
Zero-point correction 0.281753 Eh
Thermal correction to Energy 0.303182 Eh
Thermal correction to Enthalpy 0.304126 Eh
Thermal correction to Gibbs Free Energy 0.230183 Eh
Sum of electronic and zero-point Energies -1994.682915 Eh
Sum of electronic and thermal Energies -1994.661486 Eh
Sum of electronic and thermal Enthalpies -1994.660542 Eh
Sum of electronic and thermal Free Energies -1994.734485 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1387 2.9562 -0.2663 5.9343

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.3625 -144.1090 -145.6406 3.6496 11.5861 3.8882

JOB |

Energies

Energy Value Units
SCF Done: -1994.96466813 Eh

Energy Value Units
HF -1994.9646681 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1387 2.9562 -0.2663 5.9343

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.3625 -144.1090 -145.6406 3.6496 11.5861 3.8882

JOB |

Energies

Energy Value Units
SCF Done: -1994.96466813 Eh

Energy Value Units
HF -1994.9646681 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1387 2.9562 -0.2663 5.9343

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.3625 -144.1090 -145.6406 3.6496 11.5861 3.8882

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1995.06460858 Eh

Energy Value Units
HF -1995.0646086 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0578 2.7802 -0.3330 5.7811

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.5959 -143.3453 -144.9916 3.6512 11.5242 3.8220

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