GENERAL INFO

Title: Pyridaphenthion_CONF32_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/387881
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: -1694.10130320 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5985 -1.1071 -5.7881 6.4405

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.2052 -128.9455 -147.0753 24.3565 -14.1869 0.3668

JOB |

Energies

Energy Value Units
SCF Done: -1694.10130320 Eh
Zero-point correction 0.300517 Eh
Thermal correction to Energy 0.322608 Eh
Thermal correction to Enthalpy 0.323553 Eh
Thermal correction to Gibbs Free Energy 0.246447 Eh
Sum of electronic and zero-point Energies -1693.800786 Eh
Sum of electronic and thermal Energies -1693.778695 Eh
Sum of electronic and thermal Enthalpies -1693.777751 Eh
Sum of electronic and thermal Free Energies -1693.854857 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5985 -1.1071 -5.7881 6.4405

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.2052 -128.9455 -147.0753 24.3565 -14.1869 0.3668

JOB |

Energies

Energy Value Units
SCF Done: -1694.10130320 Eh

Energy Value Units
HF -1694.1013032 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5985 -1.1071 -5.7881 6.4405

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.2052 -128.9455 -147.0753 24.3565 -14.1869 0.3668

JOB |

Energies

Energy Value Units
SCF Done: -1694.10130320 Eh

Energy Value Units
HF -1694.1013032 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5985 -1.1071 -5.7881 6.4405

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.2052 -128.9455 -147.0753 24.3565 -14.1869 0.3668

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1694.20575904 Eh

Energy Value Units
HF -1694.205759 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8199 -1.0306 -5.7452 6.4824

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.8045 -128.7190 -146.5743 24.2011 -14.0190 0.5424

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