GENERAL INFO

Title: Ethiofencarb_CONF23_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388481
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C11H15NO2S
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: -1031.87271362 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1285 1.0542 2.9031 4.3962

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8083 -105.2157 -96.8825 11.5699 6.0619 -3.6707

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Energies

Energy Value Units
SCF Done: -1031.87271362 Eh
Zero-point correction 0.245061 Eh
Thermal correction to Energy 0.260984 Eh
Thermal correction to Enthalpy 0.261928 Eh
Thermal correction to Gibbs Free Energy 0.200133 Eh
Sum of electronic and zero-point Energies -1031.627653 Eh
Sum of electronic and thermal Energies -1031.611730 Eh
Sum of electronic and thermal Enthalpies -1031.610786 Eh
Sum of electronic and thermal Free Energies -1031.672581 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1285 1.0542 2.9031 4.3962

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8083 -105.2157 -96.8825 11.5699 6.0619 -3.6707

JOB |

Energies

Energy Value Units
SCF Done: -1031.87271362 Eh

Energy Value Units
HF -1031.8727136 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1285 1.0542 2.9031 4.3962

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8083 -105.2157 -96.8825 11.5699 6.0619 -3.6707

JOB |

Energies

Energy Value Units
SCF Done: -1031.87271362 Eh

Energy Value Units
HF -1031.8727136 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1285 1.0542 2.9031 4.3962

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8083 -105.2157 -96.8825 11.5699 6.0619 -3.6707

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1031.92198632 Eh

Energy Value Units
HF -1031.9219863 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1266 1.1464 2.9438 4.4448

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.1042 -104.9741 -96.6007 11.3674 6.1077 -3.5545

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