GENERAL INFO

Title: Parathion-methyl_CONF3_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388110
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

JOB |

Energies

Energy Value Units
SCF Done: -1481.54030304 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4466 1.3838 -3.9032 6.8422

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.8777 -98.5224 -109.1698 3.6751 -6.6639 2.7694

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Energies

Energy Value Units
SCF Done: -1481.54030304 Eh
Zero-point correction 0.185874 Eh
Thermal correction to Energy 0.202586 Eh
Thermal correction to Enthalpy 0.203531 Eh
Thermal correction to Gibbs Free Energy 0.138549 Eh
Sum of electronic and zero-point Energies -1481.354429 Eh
Sum of electronic and thermal Energies -1481.337717 Eh
Sum of electronic and thermal Enthalpies -1481.336773 Eh
Sum of electronic and thermal Free Energies -1481.401754 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4466 1.3838 -3.9032 6.8422

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.8777 -98.5224 -109.1698 3.6751 -6.6639 2.7694

JOB |

Energies

Energy Value Units
SCF Done: -1481.54030304 Eh

Energy Value Units
HF -1481.540303 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4466 1.3838 -3.9032 6.8422

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.8777 -98.5224 -109.1698 3.6751 -6.6639 2.7694

JOB |

Energies

Energy Value Units
SCF Done: -1481.54030304 Eh

Energy Value Units
HF -1481.540303 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4466 1.3838 -3.9032 6.8422

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.8777 -98.5224 -109.1698 3.6751 -6.6639 2.7694

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1481.63430168 Eh

Energy Value Units
HF -1481.6343017 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4065 1.2332 -3.8794 6.7677

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.8337 -97.9602 -108.5916 3.2115 -6.7721 2.5360

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