GENERAL INFO

Title: acibenzolarS-methyl_CONF1_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/270905
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C8H6N2OS2
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: -1289.76043194 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8194 5.1322 0.0001 7.0403

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.7571 -84.1074 -90.8230 -10.7151 0.0023 -0.0021

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Energies

Energy Value Units
SCF Done: -1289.76043194 Eh
Zero-point correction 0.127873 Eh
Thermal correction to Energy 0.139385 Eh
Thermal correction to Enthalpy 0.140329 Eh
Thermal correction to Gibbs Free Energy 0.089233 Eh
Sum of electronic and zero-point Energies -1289.632558 Eh
Sum of electronic and thermal Energies -1289.621047 Eh
Sum of electronic and thermal Enthalpies -1289.620103 Eh
Sum of electronic and thermal Free Energies -1289.671199 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8194 5.1322 0.0001 7.0403

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.7571 -84.1074 -90.8230 -10.7151 0.0023 -0.0021

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Energies

Energy Value Units
SCF Done: -1289.76043194 Eh

Energy Value Units
HF -1289.7604319 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8194 5.1322 0.0001 7.0403

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.7571 -84.1074 -90.8230 -10.7151 0.0023 -0.0021

JOB |

Energies

Energy Value Units
SCF Done: -1289.76043194 Eh

Energy Value Units
HF -1289.7604319 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8194 5.1322 0.0001 7.0403

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.7571 -84.1074 -90.8230 -10.7151 0.0023 -0.0021

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1289.81222791 Eh

Energy Value Units
HF -1289.8122279 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7994 5.0024 0.0001 6.9324

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.5579 -83.5866 -90.4477 -10.3834 0.0022 -0.0020

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