GENERAL INFO

Title: Dimethoate_CONF61_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388553
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: -1616.25514204 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6319 0.9689 2.7390 3.3322

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.7987 -83.2289 -101.4816 22.4611 14.1342 -5.2462

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Energies

Energy Value Units
SCF Done: -1616.25514204 Eh
Zero-point correction 0.183762 Eh
Thermal correction to Energy 0.199848 Eh
Thermal correction to Enthalpy 0.200792 Eh
Thermal correction to Gibbs Free Energy 0.139216 Eh
Sum of electronic and zero-point Energies -1616.071380 Eh
Sum of electronic and thermal Energies -1616.055294 Eh
Sum of electronic and thermal Enthalpies -1616.054350 Eh
Sum of electronic and thermal Free Energies -1616.115926 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6319 0.9689 2.7390 3.3322

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.7987 -83.2289 -101.4816 22.4611 14.1342 -5.2462

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Energies

Energy Value Units
SCF Done: -1616.25514204 Eh

Energy Value Units
HF -1616.255142 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6319 0.9689 2.7390 3.3322

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.7987 -83.2289 -101.4816 22.4611 14.1342 -5.2462

JOB |

Energies

Energy Value Units
SCF Done: -1616.25514204 Eh

Energy Value Units
HF -1616.255142 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6319 0.9689 2.7390 3.3322

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.7987 -83.2289 -101.4816 22.4611 14.1342 -5.2462

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1616.32932213 Eh

Energy Value Units
HF -1616.3293221 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7221 0.9165 2.5466 3.2079

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.5069 -83.2338 -100.0547 22.0336 14.0436 -5.1042

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