GENERAL INFO

Title: Pyridaphenthion_CONF43_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/387880
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: -1694.10167906 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5036 -0.6759 -5.7369 6.2957

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.9217 -132.6327 -146.2477 27.7588 -11.5548 2.0718

JOB |

Energies

Energy Value Units
SCF Done: -1694.10167906 Eh
Zero-point correction 0.300558 Eh
Thermal correction to Energy 0.322638 Eh
Thermal correction to Enthalpy 0.323582 Eh
Thermal correction to Gibbs Free Energy 0.246515 Eh
Sum of electronic and zero-point Energies -1693.801121 Eh
Sum of electronic and thermal Energies -1693.779041 Eh
Sum of electronic and thermal Enthalpies -1693.778097 Eh
Sum of electronic and thermal Free Energies -1693.855165 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5036 -0.6759 -5.7369 6.2957

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.9217 -132.6327 -146.2477 27.7588 -11.5548 2.0718

JOB |

Energies

Energy Value Units
SCF Done: -1694.10167906 Eh

Energy Value Units
HF -1694.1016791 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5036 -0.6759 -5.7369 6.2957

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.9217 -132.6327 -146.2477 27.7588 -11.5548 2.0718

JOB |

Energies

Energy Value Units
SCF Done: -1694.10167906 Eh

Energy Value Units
HF -1694.1016791 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5036 -0.6759 -5.7369 6.2957

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.9217 -132.6327 -146.2477 27.7588 -11.5548 2.0718

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1694.20609954 Eh

Energy Value Units
HF -1694.2060995 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7219 -0.6277 -5.6976 6.3455

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.6564 -132.3875 -145.7280 27.4398 -11.4324 2.2305

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