GENERAL INFO

Title: Parathion_CONF40_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388094
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: -1560.20833356 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7933 0.3796 -1.4473 5.9835

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.4143 -107.5288 -125.4333 1.7384 -0.3839 -1.4857

JOB |

Energies

Energy Value Units
SCF Done: -1560.20833356 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 0.190678 Eh
Sum of electronic and zero-point Energies -1559.965690 Eh
Sum of electronic and thermal Energies -1559.946540 Eh
Sum of electronic and thermal Enthalpies -1559.945595 Eh
Sum of electronic and thermal Free Energies -1560.017655 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7933 0.3796 -1.4473 5.9835

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.4143 -107.5288 -125.4333 1.7384 -0.3839 -1.4857

JOB |

Energies

Energy Value Units
SCF Done: -1560.20833356 Eh

Energy Value Units
HF -1560.2083336 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7933 0.3796 -1.4473 5.9835

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.4143 -107.5288 -125.4333 1.7384 -0.3839 -1.4857

JOB |

Energies

Energy Value Units
SCF Done: -1560.20833356 Eh

Energy Value Units
HF -1560.2083336 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7933 0.3796 -1.4473 5.9835

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.4143 -107.5288 -125.4333 1.7384 -0.3839 -1.4857

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1560.30609583 Eh

Energy Value Units
HF -1560.3060958 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6484 0.3621 -1.6114 5.8849

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.9523 -107.2593 -124.4442 1.6821 0.1816 -1.4703

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