GENERAL INFO

Title: Isoxathion_CONF130_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388289
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C13H16NO4PS
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: -1600.57507921 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7006 0.1391 -2.2600 3.5243

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.4154 -139.4414 -127.2894 15.4561 10.5385 -5.0701

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Energies

Energy Value Units
SCF Done: -1600.57507921 Eh
Zero-point correction 0.278121 Eh
Thermal correction to Energy 0.298561 Eh
Thermal correction to Enthalpy 0.299505 Eh
Thermal correction to Gibbs Free Energy 0.225200 Eh
Sum of electronic and zero-point Energies -1600.296958 Eh
Sum of electronic and thermal Energies -1600.276518 Eh
Sum of electronic and thermal Enthalpies -1600.275574 Eh
Sum of electronic and thermal Free Energies -1600.349879 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7006 0.1391 -2.2600 3.5243

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.4154 -139.4414 -127.2894 15.4561 10.5385 -5.0701

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Energies

Energy Value Units
SCF Done: -1600.57507921 Eh

Energy Value Units
HF -1600.5750792 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7006 0.1391 -2.2600 3.5243

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.4154 -139.4414 -127.2894 15.4561 10.5385 -5.0701

JOB |

Energies

Energy Value Units
SCF Done: -1600.57507921 Eh

Energy Value Units
HF -1600.5750792 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7006 0.1391 -2.2600 3.5243

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.4154 -139.4414 -127.2894 15.4561 10.5385 -5.0701

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1600.67564264 Eh

Energy Value Units
HF -1600.6756426 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4788 -0.0439 -2.1771 3.2995

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.8899 -138.8406 -126.5801 15.3157 10.0998 -5.0098

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