GENERAL INFO

Title: Ethiofencarb_CONF71_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388480
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: -1031.87126770 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2806 0.1087 -2.4144 2.4330

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.9963 -94.6314 -99.5669 5.8503 7.2420 2.6103

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Energies

Energy Value Units
SCF Done: -1031.87126770 Eh
Zero-point correction 0.244329 Eh
Thermal correction to Energy 0.260582 Eh
Thermal correction to Enthalpy 0.261527 Eh
Thermal correction to Gibbs Free Energy 0.198535 Eh
Sum of electronic and zero-point Energies -1031.626939 Eh
Sum of electronic and thermal Energies -1031.610685 Eh
Sum of electronic and thermal Enthalpies -1031.609741 Eh
Sum of electronic and thermal Free Energies -1031.672733 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2806 0.1087 -2.4144 2.4330

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.9963 -94.6314 -99.5669 5.8503 7.2420 2.6103

JOB |

Energies

Energy Value Units
SCF Done: -1031.87126770 Eh

Energy Value Units
HF -1031.8712677 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2806 0.1087 -2.4144 2.4331

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.9963 -94.6314 -99.5669 5.8503 7.2420 2.6103

JOB |

Energies

Energy Value Units
SCF Done: -1031.87126770 Eh

Energy Value Units
HF -1031.8712677 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2806 0.1087 -2.4144 2.4331

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.9963 -94.6314 -99.5669 5.8503 7.2420 2.6103

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1031.92066664 Eh

Energy Value Units
HF -1031.9206666 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2201 0.0990 -2.4906 2.5023

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.4100 -94.4307 -99.2234 5.8985 7.2618 2.7958

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