GENERAL INFO

Title: Parathion-methyl_CONF3_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388098
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C8H10NO5PS
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: -1481.55271210 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7970 0.0255 -6.5118 9.4129

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.1900 -92.3935 -113.2279 1.9635 -10.2557 -0.0875

JOB |

Energies

Energy Value Units
SCF Done: -1481.55271210 Eh
Zero-point correction 0.185125 Eh
Thermal correction to Energy 0.201921 Eh
Thermal correction to Enthalpy 0.202865 Eh
Thermal correction to Gibbs Free Energy 0.137786 Eh
Sum of electronic and zero-point Energies -1481.367587 Eh
Sum of electronic and thermal Energies -1481.350791 Eh
Sum of electronic and thermal Enthalpies -1481.349847 Eh
Sum of electronic and thermal Free Energies -1481.414926 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7970 0.0255 -6.5118 9.4129

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.1900 -92.3935 -113.2279 1.9635 -10.2557 -0.0875

JOB |

Energies

Energy Value Units
SCF Done: -1481.55271210 Eh

Energy Value Units
HF -1481.5527121 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7970 0.0255 -6.5118 9.4129

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.1900 -92.3935 -113.2279 1.9635 -10.2557 -0.0875

JOB |

Energies

Energy Value Units
SCF Done: -1481.55271210 Eh

Energy Value Units
HF -1481.5527121 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7970 0.0255 -6.5118 9.4129

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.1900 -92.3935 -113.2279 1.9635 -10.2557 -0.0875

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1481.64410321 Eh

Energy Value Units
HF -1481.6441032 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8886 -0.1027 -6.4990 9.4710

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.4026 -91.9512 -112.4670 1.4766 -10.2822 -0.3416

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