GENERAL INFO

Title: Parathion-methyl_CONF13_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388101
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

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Energies

Energy Value Units
SCF Done: -1481.55125085 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.5089 -5.3317 -2.6616 9.5862

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.3543 -104.1405 -103.5352 20.4544 -0.5042 -4.8728

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Energies

Energy Value Units
SCF Done: -1481.55125085 Eh
Zero-point correction 0.185051 Eh
Thermal correction to Energy 0.201916 Eh
Thermal correction to Enthalpy 0.202860 Eh
Thermal correction to Gibbs Free Energy 0.136834 Eh
Sum of electronic and zero-point Energies -1481.366200 Eh
Sum of electronic and thermal Energies -1481.349335 Eh
Sum of electronic and thermal Enthalpies -1481.348391 Eh
Sum of electronic and thermal Free Energies -1481.414417 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.5089 -5.3317 -2.6616 9.5862

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.3543 -104.1405 -103.5352 20.4544 -0.5042 -4.8728

JOB |

Energies

Energy Value Units
SCF Done: -1481.55125085 Eh

Energy Value Units
HF -1481.5512508 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.5089 -5.3317 -2.6616 9.5862

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.3543 -104.1405 -103.5352 20.4544 -0.5042 -4.8728

JOB |

Energies

Energy Value Units
SCF Done: -1481.55125085 Eh

Energy Value Units
HF -1481.5512508 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.5089 -5.3317 -2.6616 9.5862

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.3543 -104.1405 -103.5352 20.4544 -0.5042 -4.8728

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1481.64262498 Eh

Energy Value Units
HF -1481.642625 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4995 -5.2535 -2.8036 9.5760

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.1132 -103.4255 -102.9253 19.8411 -0.0623 -4.9430

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