GENERAL INFO

Title: Triazophos_CONF64_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/387750
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: -1596.78016745 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0723 2.5522 -5.5724 8.6278

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.0287 -124.2151 -141.2870 -6.6691 14.8419 3.3820

JOB |

Energies

Energy Value Units
SCF Done: -1596.78016745 Eh
Zero-point correction 0.278839 Eh
Thermal correction to Energy 0.299355 Eh
Thermal correction to Enthalpy 0.300299 Eh
Thermal correction to Gibbs Free Energy 0.225105 Eh
Sum of electronic and zero-point Energies -1596.501328 Eh
Sum of electronic and thermal Energies -1596.480812 Eh
Sum of electronic and thermal Enthalpies -1596.479868 Eh
Sum of electronic and thermal Free Energies -1596.555062 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0723 2.5522 -5.5724 8.6278

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.0287 -124.2151 -141.2871 -6.6691 14.8419 3.3820

JOB |

Energies

Energy Value Units
SCF Done: -1596.78016745 Eh

Energy Value Units
HF -1596.7801674 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0723 2.5522 -5.5724 8.6278

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.0287 -124.2151 -141.2870 -6.6691 14.8419 3.3820

JOB |

Energies

Energy Value Units
SCF Done: -1596.78016745 Eh

Energy Value Units
HF -1596.7801674 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0723 2.5522 -5.5724 8.6278

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.0287 -124.2151 -141.2870 -6.6691 14.8419 3.3820

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1596.87922052 Eh

Energy Value Units
HF -1596.8792205 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7531 2.4366 -5.6045 8.3932

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.5502 -123.8184 -140.6598 -6.4033 14.7240 3.1795

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