GENERAL INFO

Title: Ethiofencarb_CONF13_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388484
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

JOB |

Energies

Energy Value Units
SCF Done: -1031.87225755 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2802 0.1840 2.2838 2.3082

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.3505 -96.8406 -99.6647 -2.6677 -7.6740 -0.5688

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Energies

Energy Value Units
SCF Done: -1031.87225755 Eh
Zero-point correction 0.244616 Eh
Thermal correction to Energy 0.260634 Eh
Thermal correction to Enthalpy 0.261578 Eh
Thermal correction to Gibbs Free Energy 0.199647 Eh
Sum of electronic and zero-point Energies -1031.627641 Eh
Sum of electronic and thermal Energies -1031.611624 Eh
Sum of electronic and thermal Enthalpies -1031.610680 Eh
Sum of electronic and thermal Free Energies -1031.672611 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2801 0.1840 2.2838 2.3082

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.3505 -96.8406 -99.6647 -2.6677 -7.6740 -0.5688

JOB |

Energies

Energy Value Units
SCF Done: -1031.87225755 Eh

Energy Value Units
HF -1031.8722576 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2802 0.1840 2.2838 2.3082

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.3505 -96.8406 -99.6647 -2.6677 -7.6740 -0.5688

JOB |

Energies

Energy Value Units
SCF Done: -1031.87225755 Eh

Energy Value Units
HF -1031.8722576 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2802 0.1840 2.2838 2.3082

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.3505 -96.8406 -99.6647 -2.6677 -7.6740 -0.5688

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1031.92160427 Eh

Energy Value Units
HF -1031.9216043 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2205 0.2029 2.3593 2.3783

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.6637 -96.7507 -99.2607 -2.4520 -7.7807 -0.7193

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