GENERAL INFO

Title: Azinphos-ethyl_CONF359_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388820
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: -1994.96554308 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5180 2.3730 1.4252 6.1734

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.2850 -149.1291 -141.6686 -7.3906 11.9086 -1.1084

JOB |

Energies

Energy Value Units
SCF Done: -1994.96554308 Eh
Zero-point correction 0.281580 Eh
Thermal correction to Energy 0.303133 Eh
Thermal correction to Enthalpy 0.304077 Eh
Thermal correction to Gibbs Free Energy 0.229797 Eh
Sum of electronic and zero-point Energies -1994.683963 Eh
Sum of electronic and thermal Energies -1994.662410 Eh
Sum of electronic and thermal Enthalpies -1994.661466 Eh
Sum of electronic and thermal Free Energies -1994.735746 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5180 2.3730 1.4252 6.1734

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.2850 -149.1291 -141.6686 -7.3906 11.9086 -1.1084

JOB |

Energies

Energy Value Units
SCF Done: -1994.96554308 Eh

Energy Value Units
HF -1994.9655431 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5180 2.3730 1.4252 6.1734

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.2850 -149.1291 -141.6686 -7.3906 11.9086 -1.1084

JOB |

Energies

Energy Value Units
SCF Done: -1994.96554308 Eh

Energy Value Units
HF -1994.9655431 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5180 2.3730 1.4252 6.1734

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.2850 -149.1291 -141.6686 -7.3906 11.9086 -1.1084

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1995.06521963 Eh

Energy Value Units
HF -1995.0652196 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3813 2.4093 1.2718 6.0316

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.5184 -148.3842 -141.0982 -7.2596 11.9382 -1.0516

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