GENERAL INFO

Title: Phosmet_CONF38_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388028
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C11H12NO4PS2
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: -1920.22136538 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5619 -3.5806 3.5885 7.5255

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.7658 -131.0985 -137.6991 -10.1793 -20.9704 9.6758

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Energies

Energy Value Units
SCF Done: -1920.22136538 Eh
Zero-point correction 0.224383 Eh
Thermal correction to Energy 0.243994 Eh
Thermal correction to Enthalpy 0.244939 Eh
Thermal correction to Gibbs Free Energy 0.174664 Eh
Sum of electronic and zero-point Energies -1919.996983 Eh
Sum of electronic and thermal Energies -1919.977371 Eh
Sum of electronic and thermal Enthalpies -1919.976427 Eh
Sum of electronic and thermal Free Energies -1920.046701 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5619 -3.5806 3.5885 7.5255

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.7658 -131.0985 -137.6991 -10.1793 -20.9704 9.6758

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Energies

Energy Value Units
SCF Done: -1920.22136538 Eh

Energy Value Units
HF -1920.2213654 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5619 -3.5806 3.5885 7.5255

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.7658 -131.0985 -137.6991 -10.1793 -20.9704 9.6758

JOB |

Energies

Energy Value Units
SCF Done: -1920.22136538 Eh

Energy Value Units
HF -1920.2213654 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5619 -3.5806 3.5885 7.5255

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.7658 -131.0985 -137.6991 -10.1793 -20.9704 9.6758

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1920.31572576 Eh

Energy Value Units
HF -1920.3157258 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6632 -3.5233 3.5397 7.5508

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.9213 -130.4735 -136.8762 -10.0778 -20.6325 9.4710

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