GENERAL INFO

Title: Pyridaphenthion_CONF2_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/387884
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: -1694.10120160 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2134 -0.7494 -2.1520 3.9394

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.7072 -136.0734 -148.4680 29.4349 4.6194 -2.6875

JOB |

Energies

Energy Value Units
SCF Done: -1694.10120160 Eh
Zero-point correction 0.300719 Eh
Thermal correction to Energy 0.322687 Eh
Thermal correction to Enthalpy 0.323631 Eh
Thermal correction to Gibbs Free Energy 0.247430 Eh
Sum of electronic and zero-point Energies -1693.800483 Eh
Sum of electronic and thermal Energies -1693.778515 Eh
Sum of electronic and thermal Enthalpies -1693.777571 Eh
Sum of electronic and thermal Free Energies -1693.853772 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2134 -0.7494 -2.1520 3.9394

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.7072 -136.0734 -148.4680 29.4349 4.6194 -2.6875

JOB |

Energies

Energy Value Units
SCF Done: -1694.10120160 Eh

Energy Value Units
HF -1694.1012016 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2134 -0.7494 -2.1520 3.9394

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.7072 -136.0734 -148.4680 29.4349 4.6194 -2.6875

JOB |

Energies

Energy Value Units
SCF Done: -1694.10120160 Eh

Energy Value Units
HF -1694.1012016 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2134 -0.7494 -2.1520 3.9394

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.7072 -136.0734 -148.4680 29.4349 4.6194 -2.6875

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1694.20557197 Eh

Energy Value Units
HF -1694.205572 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3409 -0.7460 -2.3927 4.1765

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.3356 -135.7764 -147.5816 28.9602 3.6754 -2.3394

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