GENERAL INFO

Title: pyrasulfotole_CONF6_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/377594
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: -1649.83135148 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.8389 -2.7985 -5.6623 13.4183

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.5996 -137.5165 -154.9409 20.9367 -4.7404 -6.4333

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Energies

Energy Value Units
SCF Done: -1649.83135148 Eh
Zero-point correction 0.261700 Eh
Thermal correction to Energy 0.285184 Eh
Thermal correction to Enthalpy 0.286128 Eh
Thermal correction to Gibbs Free Energy 0.206475 Eh
Sum of electronic and zero-point Energies -1649.569652 Eh
Sum of electronic and thermal Energies -1649.546168 Eh
Sum of electronic and thermal Enthalpies -1649.545224 Eh
Sum of electronic and thermal Free Energies -1649.624877 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.8389 -2.7985 -5.6623 13.4183

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.5996 -137.5165 -154.9409 20.9367 -4.7404 -6.4333

JOB |

Energies

Energy Value Units
SCF Done: -1649.83135148 Eh

Energy Value Units
HF -1649.8313515 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.8389 -2.7985 -5.6623 13.4183

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.5996 -137.5165 -154.9409 20.9367 -4.7404 -6.4333

JOB |

Energies

Energy Value Units
SCF Done: -1649.83135148 Eh

Energy Value Units
HF -1649.8313515 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.8389 -2.7985 -5.6623 13.4183

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.5996 -137.5165 -154.9409 20.9367 -4.7404 -6.4333

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1649.96084696 Eh

Energy Value Units
HF -1649.960847 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.7151 -2.7809 -5.4233 13.2057

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.7224 -136.9694 -153.8023 20.6210 -4.5870 -5.9541

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