GENERAL INFO

Title: fenitrothion_CONF50_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/387688
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C9H12NO5PS
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 n-Octanol
Eps= 9.862900
Eps(inf)= 2.043470

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Energies

Energy Value Units
SCF Done: -1520.88621579 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0991 -0.2787 -5.6470 8.3166

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.2090 -98.6067 -119.6989 -11.3134 -11.3293 -5.4795

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Energies

Energy Value Units
SCF Done: -1520.88621579 Eh
Zero-point correction 0.213196 Eh
Thermal correction to Energy 0.231402 Eh
Thermal correction to Enthalpy 0.232347 Eh
Thermal correction to Gibbs Free Energy 0.165046 Eh
Sum of electronic and zero-point Energies -1520.673020 Eh
Sum of electronic and thermal Energies -1520.654813 Eh
Sum of electronic and thermal Enthalpies -1520.653869 Eh
Sum of electronic and thermal Free Energies -1520.721169 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0991 -0.2787 -5.6470 8.3166

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.2090 -98.6067 -119.6989 -11.3134 -11.3293 -5.4795

JOB |

Energies

Energy Value Units
SCF Done: -1520.88621579 Eh

Energy Value Units
HF -1520.8862158 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0991 -0.2787 -5.6470 8.3166

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.2090 -98.6067 -119.6989 -11.3134 -11.3293 -5.4795

JOB |

Energies

Energy Value Units
SCF Done: -1520.88621579 Eh

Energy Value Units
HF -1520.8862158 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0991 -0.2787 -5.6470 8.3166

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.2090 -98.6067 -119.6989 -11.3134 -11.3293 -5.4795

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1520.98027728 Eh

Energy Value Units
HF -1520.9802773 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1547 -0.1599 -5.6508 8.3568

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.4129 -98.2056 -118.9852 -10.6987 -11.4294 -5.1300

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