GENERAL INFO

Title: Pyridaphenthion_CONF14_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/387889
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: -1694.07616745 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3125 -1.6067 2.1368 3.5348

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.9564 -132.0230 -148.3884 9.0960 -1.5174 -0.1055

JOB |

Energies

Energy Value Units
SCF Done: -1694.07616745 Eh
Zero-point correction 0.301317 Eh
Thermal correction to Energy 0.323294 Eh
Thermal correction to Enthalpy 0.324238 Eh
Thermal correction to Gibbs Free Energy 0.247527 Eh
Sum of electronic and zero-point Energies -1693.774851 Eh
Sum of electronic and thermal Energies -1693.752873 Eh
Sum of electronic and thermal Enthalpies -1693.751929 Eh
Sum of electronic and thermal Free Energies -1693.828641 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3125 -1.6067 2.1368 3.5348

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.9564 -132.0230 -148.3884 9.0960 -1.5174 -0.1055

JOB |

Energies

Energy Value Units
SCF Done: -1694.07616745 Eh

Energy Value Units
HF -1694.0761675 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3125 -1.6067 2.1368 3.5348

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.9564 -132.0230 -148.3884 9.0960 -1.5174 -0.1055

JOB |

Energies

Energy Value Units
SCF Done: -1694.07616745 Eh

Energy Value Units
HF -1694.0761675 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3125 -1.6067 2.1368 3.5348

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.9564 -132.0230 -148.3884 9.0960 -1.5174 -0.1055

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1694.18275262 Eh

Energy Value Units
HF -1694.1827526 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4248 -1.4316 2.2178 3.5844

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.4019 -131.7651 -147.5400 9.3651 -1.0188 -0.1204

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