GENERAL INFO

Title: Pyridaphenthion_CONF2_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/387888
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: -1694.07712058 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2599 -0.3944 1.3507 2.6622

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.9198 -137.0073 -148.7519 -19.1543 4.7538 1.1032

JOB |

Energies

Energy Value Units
SCF Done: -1694.07712058 Eh
Zero-point correction 0.301367 Eh
Thermal correction to Energy 0.323291 Eh
Thermal correction to Enthalpy 0.324236 Eh
Thermal correction to Gibbs Free Energy 0.248014 Eh
Sum of electronic and zero-point Energies -1693.775754 Eh
Sum of electronic and thermal Energies -1693.753829 Eh
Sum of electronic and thermal Enthalpies -1693.752885 Eh
Sum of electronic and thermal Free Energies -1693.829107 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2599 -0.3944 1.3507 2.6622

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.9198 -137.0073 -148.7519 -19.1543 4.7538 1.1032

JOB |

Energies

Energy Value Units
SCF Done: -1694.07712058 Eh

Energy Value Units
HF -1694.0771206 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2599 -0.3944 1.3507 2.6622

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.9198 -137.0073 -148.7519 -19.1543 4.7538 1.1032

JOB |

Energies

Energy Value Units
SCF Done: -1694.07712058 Eh

Energy Value Units
HF -1694.0771206 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2599 -0.3944 1.3507 2.6622

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.9198 -137.0073 -148.7519 -19.1543 4.7538 1.1032

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1694.18343974 Eh

Energy Value Units
HF -1694.1834397 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3643 -0.3761 1.5143 2.8328

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.5815 -136.7556 -147.7683 -18.6809 3.9035 0.8182

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