GENERAL INFO

Title: Parathion_CONF31_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388096
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: -1560.20833353 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7937 0.3782 -1.4486 5.9840

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.4152 -107.5366 -125.4202 1.7365 -0.3787 -1.4906

JOB |

Energies

Energy Value Units
SCF Done: -1560.20833353 Eh
Zero-point correction 0.242643 Eh
Thermal correction to Energy 0.261793 Eh
Thermal correction to Enthalpy 0.262737 Eh
Thermal correction to Gibbs Free Energy 0.190684 Eh
Sum of electronic and zero-point Energies -1559.965691 Eh
Sum of electronic and thermal Energies -1559.946541 Eh
Sum of electronic and thermal Enthalpies -1559.945597 Eh
Sum of electronic and thermal Free Energies -1560.017650 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7937 0.3782 -1.4486 5.9840

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.4152 -107.5366 -125.4202 1.7365 -0.3787 -1.4906

JOB |

Energies

Energy Value Units
SCF Done: -1560.20833353 Eh

Energy Value Units
HF -1560.2083335 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7937 0.3782 -1.4486 5.9840

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.4152 -107.5366 -125.4202 1.7365 -0.3787 -1.4906

JOB |

Energies

Energy Value Units
SCF Done: -1560.20833353 Eh

Energy Value Units
HF -1560.2083335 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7937 0.3782 -1.4486 5.9840

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.4152 -107.5366 -125.4202 1.7365 -0.3787 -1.4906

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1560.30609503 Eh

Energy Value Units
HF -1560.306095 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6488 0.3608 -1.6126 5.8855

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.9529 -107.2668 -124.4316 1.6803 0.1863 -1.4746

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