GENERAL INFO

Title: Pyridaphenthion_CONF31_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/387882
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C14H17N2O4PS
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: -1694.10124116 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2954 -0.0629 -5.6996 6.1447

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.2677 -136.9333 -145.6481 -31.0711 9.7300 2.7267

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Energies

Energy Value Units
SCF Done: -1694.10124116 Eh
Zero-point correction 0.300664 Eh
Thermal correction to Energy 0.322676 Eh
Thermal correction to Enthalpy 0.323620 Eh
Thermal correction to Gibbs Free Energy 0.246825 Eh
Sum of electronic and zero-point Energies -1693.800577 Eh
Sum of electronic and thermal Energies -1693.778565 Eh
Sum of electronic and thermal Enthalpies -1693.777621 Eh
Sum of electronic and thermal Free Energies -1693.854417 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2954 -0.0629 -5.6996 6.1447

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.2677 -136.9334 -145.6481 -31.0711 9.7300 2.7267

JOB |

Energies

Energy Value Units
SCF Done: -1694.10124116 Eh

Energy Value Units
HF -1694.1012412 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2954 -0.0629 -5.6996 6.1447

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.2677 -136.9334 -145.6481 -31.0711 9.7300 2.7267

JOB |

Energies

Energy Value Units
SCF Done: -1694.10124116 Eh

Energy Value Units
HF -1694.1012412 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2954 -0.0629 -5.6996 6.1447

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.2677 -136.9334 -145.6481 -31.0711 9.7300 2.7267

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1694.20573382 Eh

Energy Value Units
HF -1694.2057338 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5218 -0.0470 -5.6701 6.2058

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.9687 -136.6501 -145.1103 -30.5951 9.6855 2.8796

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