GENERAL INFO

Title: Parathion-methyl_CONF17_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388099
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: -1481.55271204 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7934 -0.0241 -6.5150 9.4126

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.2210 -92.4258 -113.1986 -1.9510 -10.2716 0.1279

JOB |

Energies

Energy Value Units
SCF Done: -1481.55271204 Eh
Zero-point correction 0.185113 Eh
Thermal correction to Energy 0.201917 Eh
Thermal correction to Enthalpy 0.202861 Eh
Thermal correction to Gibbs Free Energy 0.137742 Eh
Sum of electronic and zero-point Energies -1481.367599 Eh
Sum of electronic and thermal Energies -1481.350795 Eh
Sum of electronic and thermal Enthalpies -1481.349851 Eh
Sum of electronic and thermal Free Energies -1481.414970 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7934 -0.0241 -6.5150 9.4126

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.2210 -92.4258 -113.1986 -1.9510 -10.2716 0.1279

JOB |

Energies

Energy Value Units
SCF Done: -1481.55271204 Eh

Energy Value Units
HF -1481.552712 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7934 -0.0241 -6.5150 9.4126

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.2210 -92.4258 -113.1986 -1.9510 -10.2716 0.1279

JOB |

Energies

Energy Value Units
SCF Done: -1481.55271204 Eh

Energy Value Units
HF -1481.552712 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7934 -0.0241 -6.5150 9.4126

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.2210 -92.4258 -113.1986 -1.9510 -10.2716 0.1279

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1481.64410293 Eh

Energy Value Units
HF -1481.6441029 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8850 0.1041 -6.5021 9.4705

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.4330 -91.9818 -112.4398 -1.4646 -10.2979 0.3804

Report data Creative Commons License
This HTML file Creative Commons License