GENERAL INFO

Title: Dimethoate_CONF59_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388554
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C5H12NO3PS2
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: -1616.25514209 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6336 0.9684 2.7401 3.3339

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.7919 -83.2291 -101.4808 22.4594 14.1385 -5.2480

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Energies

Energy Value Units
SCF Done: -1616.25514209 Eh
Zero-point correction 0.183759 Eh
Thermal correction to Energy 0.199847 Eh
Thermal correction to Enthalpy 0.200791 Eh
Thermal correction to Gibbs Free Energy 0.139203 Eh
Sum of electronic and zero-point Energies -1616.071383 Eh
Sum of electronic and thermal Energies -1616.055295 Eh
Sum of electronic and thermal Enthalpies -1616.054351 Eh
Sum of electronic and thermal Free Energies -1616.115939 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6336 0.9684 2.7401 3.3339

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.7919 -83.2291 -101.4808 22.4594 14.1385 -5.2480

JOB |

Energies

Energy Value Units
SCF Done: -1616.25514209 Eh

Energy Value Units
HF -1616.2551421 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6336 0.9684 2.7401 3.3339

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.7919 -83.2291 -101.4808 22.4594 14.1385 -5.2480

JOB |

Energies

Energy Value Units
SCF Done: -1616.25514209 Eh

Energy Value Units
HF -1616.2551421 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6336 0.9684 2.7401 3.3339

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.7919 -83.2291 -101.4808 22.4594 14.1385 -5.2480

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1616.32932349 Eh

Energy Value Units
HF -1616.3293235 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7238 0.9160 2.5477 3.2095

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.5002 -83.2340 -100.0542 22.0320 14.0477 -5.1060

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