GENERAL INFO

Title: Parathion_CONF134_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388085
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

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -1560.21895894 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7419 -3.4512 4.1516 7.1856

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.5067 -116.4910 -115.6626 15.2187 -12.6221 4.1643

JOB |

Energies

Energy Value Units
SCF Done: -1560.21895894 Eh
Zero-point correction 0.241402 Eh
Thermal correction to Energy 0.260739 Eh
Thermal correction to Enthalpy 0.261683 Eh
Thermal correction to Gibbs Free Energy 0.189189 Eh
Sum of electronic and zero-point Energies -1559.977557 Eh
Sum of electronic and thermal Energies -1559.958220 Eh
Sum of electronic and thermal Enthalpies -1559.957276 Eh
Sum of electronic and thermal Free Energies -1560.029770 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7419 -3.4512 4.1516 7.1856

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.5067 -116.4910 -115.6626 15.2187 -12.6221 4.1643

JOB |

Energies

Energy Value Units
SCF Done: -1560.21895894 Eh

Energy Value Units
HF -1560.2189589 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7419 -3.4512 4.1516 7.1856

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.5067 -116.4910 -115.6626 15.2187 -12.6221 4.1643

JOB |

Energies

Energy Value Units
SCF Done: -1560.21895894 Eh

Energy Value Units
HF -1560.2189589 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7419 -3.4512 4.1516 7.1856

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.5067 -116.4910 -115.6626 15.2187 -12.6221 4.1643

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1560.31424610 Eh

Energy Value Units
HF -1560.3142461 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8522 -3.5823 4.0302 7.2539

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.8298 -116.1269 -114.8638 15.2518 -12.2527 4.1283

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