GENERAL INFO

Title: Azinphos-ethyl_CONF445_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388810
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

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -1994.98615600 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4792 -0.5779 5.7691 7.9774

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.5026 -137.1243 -158.7098 -23.0537 -8.5911 -3.9371

JOB |

Energies

Energy Value Units
SCF Done: -1994.98615600 Eh
Zero-point correction 0.280834 Eh
Thermal correction to Energy 0.302522 Eh
Thermal correction to Enthalpy 0.303467 Eh
Thermal correction to Gibbs Free Energy 0.228316 Eh
Sum of electronic and zero-point Energies -1994.705322 Eh
Sum of electronic and thermal Energies -1994.683634 Eh
Sum of electronic and thermal Enthalpies -1994.682689 Eh
Sum of electronic and thermal Free Energies -1994.757840 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4792 -0.5779 5.7691 7.9774

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.5026 -137.1243 -158.7098 -23.0537 -8.5911 -3.9371

JOB |

Energies

Energy Value Units
SCF Done: -1994.98615600 Eh

Energy Value Units
HF -1994.986156 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4792 -0.5779 5.7691 7.9774

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.5026 -137.1243 -158.7098 -23.0537 -8.5911 -3.9371

JOB |

Energies

Energy Value Units
SCF Done: -1994.98615600 Eh

Energy Value Units
HF -1994.986156 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4792 -0.5779 5.7691 7.9774

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.5026 -137.1243 -158.7098 -23.0537 -8.5911 -3.9371

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1995.08426988 Eh

Energy Value Units
HF -1995.0842699 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5799 -0.5004 5.5942 7.9171

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.6170 -136.5408 -157.5983 -22.7511 -8.5725 -4.0151

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