GENERAL INFO

Title: Parathion-methyl_CONF16_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388100
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: -1481.55127517 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0786 1.5964 2.9640 5.2885

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.5293 -91.1118 -107.7828 2.5892 19.1340 -1.6753

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Energies

Energy Value Units
SCF Done: -1481.55127517 Eh
Zero-point correction 0.185325 Eh
Thermal correction to Energy 0.202080 Eh
Thermal correction to Enthalpy 0.203025 Eh
Thermal correction to Gibbs Free Energy 0.137765 Eh
Sum of electronic and zero-point Energies -1481.365950 Eh
Sum of electronic and thermal Energies -1481.349195 Eh
Sum of electronic and thermal Enthalpies -1481.348251 Eh
Sum of electronic and thermal Free Energies -1481.413510 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0786 1.5964 2.9640 5.2885

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.5293 -91.1118 -107.7828 2.5892 19.1340 -1.6753

JOB |

Energies

Energy Value Units
SCF Done: -1481.55127517 Eh

Energy Value Units
HF -1481.5512752 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0786 1.5964 2.9640 5.2885

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.5293 -91.1118 -107.7828 2.5892 19.1340 -1.6753

JOB |

Energies

Energy Value Units
SCF Done: -1481.55127517 Eh

Energy Value Units
HF -1481.5512752 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0786 1.5964 2.9640 5.2885

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.5293 -91.1118 -107.7828 2.5892 19.1340 -1.6753

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1481.64286183 Eh

Energy Value Units
HF -1481.6428618 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9174 1.4977 2.8790 5.0870

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.8922 -90.7399 -106.8365 2.5195 18.7152 -1.5484

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