GENERAL INFO

Title: Parathion_CONF134_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388091
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 n-Octanol
Eps= 9.862900
Eps(inf)= 2.043470

JOB |

Energies

Energy Value Units
SCF Done: -1560.22571261 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8844 -2.8896 4.1778 7.0471

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.3525 -116.2304 -116.1084 13.0905 -13.0046 4.4560

JOB |

Energies

Energy Value Units
SCF Done: -1560.22571261 Eh
Zero-point correction 0.241690 Eh
Thermal correction to Energy 0.260953 Eh
Thermal correction to Enthalpy 0.261897 Eh
Thermal correction to Gibbs Free Energy 0.190165 Eh
Sum of electronic and zero-point Energies -1559.984022 Eh
Sum of electronic and thermal Energies -1559.964760 Eh
Sum of electronic and thermal Enthalpies -1559.963816 Eh
Sum of electronic and thermal Free Energies -1560.035547 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8844 -2.8896 4.1778 7.0471

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.3525 -116.2304 -116.1084 13.0905 -13.0046 4.4560

JOB |

Energies

Energy Value Units
SCF Done: -1560.22571261 Eh

Energy Value Units
HF -1560.2257126 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8844 -2.8896 4.1778 7.0471

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.3525 -116.2304 -116.1084 13.0905 -13.0046 4.4560

JOB |

Energies

Energy Value Units
SCF Done: -1560.22571261 Eh

Energy Value Units
HF -1560.2257126 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8844 -2.8896 4.1778 7.0471

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.3525 -116.2304 -116.1084 13.0905 -13.0046 4.4560

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1560.32162571 Eh

Energy Value Units
HF -1560.3216257 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9687 -3.0116 4.0663 7.0917

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.5516 -115.8460 -115.3412 13.1428 -12.6221 4.4406

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