GENERAL INFO

Title: Parathion_CONF28_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388097
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C10H14NO5PS
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: -1560.20833348 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7955 0.3804 -1.4471 5.9855

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.4140 -107.5173 -125.4455 1.7364 -0.3826 -1.4898

JOB |

Energies

Energy Value Units
SCF Done: -1560.20833348 Eh
Zero-point correction 0.242644 Eh
Thermal correction to Energy 0.261794 Eh
Thermal correction to Enthalpy 0.262738 Eh
Thermal correction to Gibbs Free Energy 0.190677 Eh
Sum of electronic and zero-point Energies -1559.965690 Eh
Sum of electronic and thermal Energies -1559.946539 Eh
Sum of electronic and thermal Enthalpies -1559.945595 Eh
Sum of electronic and thermal Free Energies -1560.017657 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7955 0.3804 -1.4471 5.9855

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.4140 -107.5173 -125.4455 1.7364 -0.3826 -1.4898

JOB |

Energies

Energy Value Units
SCF Done: -1560.20833348 Eh

Energy Value Units
HF -1560.2083335 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7955 0.3804 -1.4471 5.9855

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.4140 -107.5173 -125.4455 1.7364 -0.3826 -1.4898

JOB |

Energies

Energy Value Units
SCF Done: -1560.20833348 Eh

Energy Value Units
HF -1560.2083335 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7955 0.3804 -1.4471 5.9855

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.4140 -107.5173 -125.4455 1.7364 -0.3826 -1.4898

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1560.30609724 Eh

Energy Value Units
HF -1560.3060972 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6504 0.3628 -1.6111 5.8868

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.9521 -107.2482 -124.4556 1.6804 0.1830 -1.4743

Report data Creative Commons License
This HTML file Creative Commons License