GENERAL INFO

Title: Pyridaphenthion_CONF3_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/387878
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 Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -1694.09340178 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0681 -3.3866 -2.9235 6.0469

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.9214 -124.1493 -148.2001 13.4082 0.5748 -2.8433

JOB |

Energies

Energy Value Units
SCF Done: -1694.09340178 Eh
Zero-point correction 0.300579 Eh
Thermal correction to Energy 0.322482 Eh
Thermal correction to Enthalpy 0.323426 Eh
Thermal correction to Gibbs Free Energy 0.247277 Eh
Sum of electronic and zero-point Energies -1693.792823 Eh
Sum of electronic and thermal Energies -1693.770920 Eh
Sum of electronic and thermal Enthalpies -1693.769976 Eh
Sum of electronic and thermal Free Energies -1693.846125 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0681 -3.3866 -2.9235 6.0469

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.9214 -124.1493 -148.2001 13.4082 0.5748 -2.8433

JOB |

Energies

Energy Value Units
SCF Done: -1694.09340178 Eh

Energy Value Units
HF -1694.0934018 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0681 -3.3866 -2.9235 6.0469

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.9214 -124.1493 -148.2001 13.4082 0.5748 -2.8433

JOB |

Energies

Energy Value Units
SCF Done: -1694.09340178 Eh

Energy Value Units
HF -1694.0934018 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0681 -3.3866 -2.9235 6.0469

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.9214 -124.1493 -148.2001 13.4082 0.5748 -2.8433

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1694.19728757 Eh

Energy Value Units
HF -1694.1972876 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1896 -3.1660 -3.1526 6.1250

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.4904 -123.7631 -147.5257 13.9216 -0.1872 -2.8687

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