GENERAL INFO

Title: Pyridaphenthion_CONF26_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/387887
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: -1694.07673279 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2549 -0.1914 1.4404 2.6825

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.9103 -133.0021 -148.9769 18.9026 -5.2394 0.7078

JOB |

Energies

Energy Value Units
SCF Done: -1694.07673279 Eh
Zero-point correction 0.301287 Eh
Thermal correction to Energy 0.323283 Eh
Thermal correction to Enthalpy 0.324227 Eh
Thermal correction to Gibbs Free Energy 0.247539 Eh
Sum of electronic and zero-point Energies -1693.775446 Eh
Sum of electronic and thermal Energies -1693.753449 Eh
Sum of electronic and thermal Enthalpies -1693.752505 Eh
Sum of electronic and thermal Free Energies -1693.829194 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2549 -0.1914 1.4404 2.6825

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.9103 -133.0021 -148.9769 18.9026 -5.2394 0.7078

JOB |

Energies

Energy Value Units
SCF Done: -1694.07673279 Eh

Energy Value Units
HF -1694.0767328 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2549 -0.1914 1.4404 2.6825

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.9103 -133.0021 -148.9769 18.9026 -5.2394 0.7078

JOB |

Energies

Energy Value Units
SCF Done: -1694.07673279 Eh

Energy Value Units
HF -1694.0767328 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2549 -0.1914 1.4404 2.6825

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.9103 -133.0021 -148.9769 18.9026 -5.2394 0.7078

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1694.18314900 Eh

Energy Value Units
HF -1694.183149 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3849 -0.1668 1.5882 2.8702

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.3368 -132.8778 -147.9631 18.4160 -4.4440 0.5406

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