GENERAL INFO

Title: pyrasulfotole_CONF8_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/377593
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: -1649.83135133 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.8378 -2.7844 5.7679 13.4593

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.3090 -137.6513 -154.9631 21.5721 4.7182 6.5152

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Energies

Energy Value Units
SCF Done: -1649.83135133 Eh
Zero-point correction 0.261727 Eh
Thermal correction to Energy 0.285216 Eh
Thermal correction to Enthalpy 0.286160 Eh
Thermal correction to Gibbs Free Energy 0.206431 Eh
Sum of electronic and zero-point Energies -1649.569625 Eh
Sum of electronic and thermal Energies -1649.546135 Eh
Sum of electronic and thermal Enthalpies -1649.545191 Eh
Sum of electronic and thermal Free Energies -1649.624920 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.8378 -2.7844 5.7679 13.4593

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.3090 -137.6512 -154.9631 21.5721 4.7182 6.5152

JOB |

Energies

Energy Value Units
SCF Done: -1649.83135133 Eh

Energy Value Units
HF -1649.8313513 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.8378 -2.7844 5.7679 13.4593

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.3090 -137.6512 -154.9631 21.5721 4.7182 6.5152

JOB |

Energies

Energy Value Units
SCF Done: -1649.83135133 Eh

Energy Value Units
HF -1649.8313513 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.8378 -2.7844 5.7679 13.4593

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.3090 -137.6513 -154.9631 21.5721 4.7182 6.5152

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1649.96086318 Eh

Energy Value Units
HF -1649.9608632 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.7097 -2.7712 5.5300 13.2430

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.4099 -137.0934 -153.8237 21.2270 4.5752 6.0232

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