GENERAL INFO

Title: pyrasulfotole_CONF1_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/377597
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C14H13F3N2O4S
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: -1649.83121481 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.9444 -2.8037 -5.9049 13.6161

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.1060 -137.3708 -154.9399 -19.8800 5.5138 -6.1108

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Energies

Energy Value Units
SCF Done: -1649.83121481 Eh
Zero-point correction 0.261765 Eh
Thermal correction to Energy 0.285205 Eh
Thermal correction to Enthalpy 0.286149 Eh
Thermal correction to Gibbs Free Energy 0.206902 Eh
Sum of electronic and zero-point Energies -1649.569450 Eh
Sum of electronic and thermal Energies -1649.546010 Eh
Sum of electronic and thermal Enthalpies -1649.545065 Eh
Sum of electronic and thermal Free Energies -1649.624313 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.9444 -2.8037 -5.9049 13.6161

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.1060 -137.3708 -154.9399 -19.8800 5.5138 -6.1108

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Energies

Energy Value Units
SCF Done: -1649.83121481 Eh

Energy Value Units
HF -1649.8312148 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.9444 -2.8037 -5.9049 13.6161

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.1060 -137.3708 -154.9399 -19.8800 5.5138 -6.1108

JOB |

Energies

Energy Value Units
SCF Done: -1649.83121481 Eh

Energy Value Units
HF -1649.8312148 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.9444 -2.8037 -5.9049 13.6161

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.1060 -137.3708 -154.9399 -19.8800 5.5138 -6.1108

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1649.96074117 Eh

Energy Value Units
HF -1649.9607412 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.8112 -2.7695 -5.6522 13.3837

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.1882 -136.8597 -153.7999 -19.6332 5.3018 -5.6504

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