GENERAL INFO

Title: Triazophos_CONF20_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/387752
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C12H16N3O3PS
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: -1596.78038757 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5807 0.7470 -0.9950 5.7177

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.6370 -119.5218 -144.2850 0.3903 3.3905 3.7822

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Energies

Energy Value Units
SCF Done: -1596.78038756 Eh
Zero-point correction 0.278778 Eh
Thermal correction to Energy 0.299313 Eh
Thermal correction to Enthalpy 0.300257 Eh
Thermal correction to Gibbs Free Energy 0.224785 Eh
Sum of electronic and zero-point Energies -1596.501609 Eh
Sum of electronic and thermal Energies -1596.481074 Eh
Sum of electronic and thermal Enthalpies -1596.480130 Eh
Sum of electronic and thermal Free Energies -1596.555603 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5807 0.7470 -0.9950 5.7177

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.6370 -119.5218 -144.2850 0.3903 3.3905 3.7822

JOB |

Energies

Energy Value Units
SCF Done: -1596.78038757 Eh

Energy Value Units
HF -1596.7803876 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5807 0.7470 -0.9950 5.7177

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.6370 -119.5218 -144.2850 0.3903 3.3905 3.7822

JOB |

Energies

Energy Value Units
SCF Done: -1596.78038757 Eh

Energy Value Units
HF -1596.7803876 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5807 0.7470 -0.9950 5.7177

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.6370 -119.5218 -144.2850 0.3903 3.3905 3.7822

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1596.87942839 Eh

Energy Value Units
HF -1596.8794284 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2902 0.7768 -1.2743 5.4967

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5461 -119.2294 -143.4002 0.0749 4.0339 3.5434

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