GENERAL INFO

Title: Triazophos_CONF33_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/387757
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 n-Octanol
Eps= 9.862900
Eps(inf)= 2.043470

JOB |

Energies

Energy Value Units
SCF Done: -1596.78718937 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1022 1.9366 -6.1464 8.2196

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.9240 -128.2014 -139.4526 1.4649 -11.5244 2.8085

JOB |

Energies

Energy Value Units
SCF Done: -1596.78718937 Eh
Zero-point correction 0.279493 Eh
Thermal correction to Energy 0.299726 Eh
Thermal correction to Enthalpy 0.300670 Eh
Thermal correction to Gibbs Free Energy 0.227177 Eh
Sum of electronic and zero-point Energies -1596.507696 Eh
Sum of electronic and thermal Energies -1596.487464 Eh
Sum of electronic and thermal Enthalpies -1596.486519 Eh
Sum of electronic and thermal Free Energies -1596.560013 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1022 1.9366 -6.1464 8.2196

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.9240 -128.2014 -139.4526 1.4649 -11.5244 2.8085

JOB |

Energies

Energy Value Units
SCF Done: -1596.78718937 Eh

Energy Value Units
HF -1596.7871894 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1022 1.9366 -6.1464 8.2196

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.9239 -128.2014 -139.4526 1.4649 -11.5244 2.8085

JOB |

Energies

Energy Value Units
SCF Done: -1596.78718937 Eh

Energy Value Units
HF -1596.7871894 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1022 1.9366 -6.1464 8.2196

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.9239 -128.2014 -139.4526 1.4649 -11.5244 2.8085

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1596.88677677 Eh

Energy Value Units
HF -1596.8867768 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7808 1.8021 -6.1054 7.9611

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.4328 -127.7211 -138.8000 1.1952 -11.3034 2.5586

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