GENERAL INFO

Title: Parathion_CONF120_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388087
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: -1560.21890692 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9889 -5.1195 1.9776 7.4168

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.1554 -119.9853 -114.0956 19.1221 -7.8547 2.9059

JOB |

Energies

Energy Value Units
SCF Done: -1560.21890692 Eh
Zero-point correction 0.241641 Eh
Thermal correction to Energy 0.260812 Eh
Thermal correction to Enthalpy 0.261756 Eh
Thermal correction to Gibbs Free Energy 0.190538 Eh
Sum of electronic and zero-point Energies -1559.977266 Eh
Sum of electronic and thermal Energies -1559.958095 Eh
Sum of electronic and thermal Enthalpies -1559.957151 Eh
Sum of electronic and thermal Free Energies -1560.028369 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9889 -5.1195 1.9776 7.4168

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.1554 -119.9853 -114.0956 19.1221 -7.8547 2.9059

JOB |

Energies

Energy Value Units
SCF Done: -1560.21890692 Eh

Energy Value Units
HF -1560.2189069 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9889 -5.1195 1.9776 7.4168

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.1554 -119.9853 -114.0956 19.1221 -7.8547 2.9059

JOB |

Energies

Energy Value Units
SCF Done: -1560.21890692 Eh

Energy Value Units
HF -1560.2189069 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9889 -5.1195 1.9776 7.4168

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.1554 -119.9853 -114.0956 19.1221 -7.8547 2.9059

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1560.31421469 Eh

Energy Value Units
HF -1560.3142147 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0880 -5.1758 1.7790 7.4727

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.5137 -119.4665 -113.3108 19.0222 -7.3450 2.7285

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