GENERAL INFO

Title: Phosmet_CONF21_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388031
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: -1920.22288320 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.2685 -4.0953 0.1362 9.2281

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.4987 -133.8404 -130.3476 -2.7439 16.4651 -5.9155

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Energies

Energy Value Units
SCF Done: -1920.22288320 Eh
Zero-point correction 0.224496 Eh
Thermal correction to Energy 0.243972 Eh
Thermal correction to Enthalpy 0.244916 Eh
Thermal correction to Gibbs Free Energy 0.175403 Eh
Sum of electronic and zero-point Energies -1919.998387 Eh
Sum of electronic and thermal Energies -1919.978911 Eh
Sum of electronic and thermal Enthalpies -1919.977967 Eh
Sum of electronic and thermal Free Energies -1920.047481 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.2685 -4.0953 0.1362 9.2281

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.4987 -133.8404 -130.3476 -2.7439 16.4651 -5.9155

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Energies

Energy Value Units
SCF Done: -1920.22288320 Eh

Energy Value Units
HF -1920.2228832 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.2685 -4.0953 0.1362 9.2281

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.4987 -133.8404 -130.3476 -2.7439 16.4651 -5.9155

JOB |

Energies

Energy Value Units
SCF Done: -1920.22288320 Eh

Energy Value Units
HF -1920.2228832 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.2685 -4.0953 0.1362 9.2281

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.4987 -133.8404 -130.3476 -2.7439 16.4651 -5.9155

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1920.31715153 Eh

Energy Value Units
HF -1920.3171515 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.1742 -4.0110 -0.0418 9.1053

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.8100 -133.1939 -129.7317 -2.8963 16.5814 -5.9225

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