GENERAL INFO

Title: prodFA-E
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/60671
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C14H17NO3S
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii UFF
Solvent Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -1222.26079693 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6490 0.6503 -7.1049 8.0135

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.3492 -114.9252 -118.5281 10.8988 17.6009 -3.7213

JOB |

Energies

Energy Value Units
SCF Done: -1222.26079693 Eh
Zero-point correction 0.293158 Eh
Thermal correction to Energy 0.311116 Eh
Thermal correction to Enthalpy 0.312060 Eh
Thermal correction to Gibbs Free Energy 0.246233 Eh
Sum of electronic and zero-point Energies -1221.967639 Eh
Sum of electronic and thermal Energies -1221.949681 Eh
Sum of electronic and thermal Enthalpies -1221.948737 Eh
Sum of electronic and thermal Free Energies -1222.014564 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6490 0.6503 -7.1049 8.0135

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.3493 -114.9253 -118.5281 10.8988 17.6008 -3.7213

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