GENERAL INFO

Title: Pyridaphenthion_CONF3_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/387886
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

JOB |

Energies

Energy Value Units
SCF Done: -1694.07679251 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5929 -1.4792 1.9596 3.5709

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.9832 -131.0672 -148.5020 -8.4251 1.6084 -0.3141

JOB |

Energies

Energy Value Units
SCF Done: -1694.07679251 Eh
Zero-point correction 0.301437 Eh
Thermal correction to Energy 0.323317 Eh
Thermal correction to Enthalpy 0.324261 Eh
Thermal correction to Gibbs Free Energy 0.248279 Eh
Sum of electronic and zero-point Energies -1693.775355 Eh
Sum of electronic and thermal Energies -1693.753475 Eh
Sum of electronic and thermal Enthalpies -1693.752531 Eh
Sum of electronic and thermal Free Energies -1693.828513 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5929 -1.4792 1.9596 3.5709

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.9832 -131.0672 -148.5020 -8.4251 1.6084 -0.3141

JOB |

Energies

Energy Value Units
SCF Done: -1694.07679251 Eh

Energy Value Units
HF -1694.0767925 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5929 -1.4792 1.9596 3.5709

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.9832 -131.0672 -148.5020 -8.4251 1.6084 -0.3141

JOB |

Energies

Energy Value Units
SCF Done: -1694.07679251 Eh

Energy Value Units
HF -1694.0767925 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5929 -1.4792 1.9596 3.5709

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.9832 -131.0672 -148.5020 -8.4251 1.6084 -0.3141

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1694.18317687 Eh

Energy Value Units
HF -1694.1831769 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6720 -1.3000 2.0571 3.6140

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.5727 -130.7345 -147.7332 -8.7135 0.9942 -0.3199

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