GENERAL INFO

Title: /common Product
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/42595
Program: Gaussian 09 EM64L-G09RevD.01
Author: Lopez Resano, Sara
Formula: C15H15NO2S
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 SMD-Coulomb.
Solvent Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -1183.96443243 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0050 -6.4414 0.1155 6.7473

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.1794 -124.4109 -101.5822 -23.9979 9.7320 28.8944

JOB |

Energies

Energy Value Units
SCF Done: -1183.96443243 Eh
Zero-point correction 0.270651 Eh
Thermal correction to Energy 0.287615 Eh
Thermal correction to Enthalpy 0.288560 Eh
Thermal correction to Gibbs Free Energy 0.223234 Eh
Sum of electronic and zero-point Energies -1183.693781 Eh
Sum of electronic and thermal Energies -1183.676817 Eh
Sum of electronic and thermal Enthalpies -1183.675873 Eh
Sum of electronic and thermal Free Energies -1183.741199 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0050 -6.4414 0.1155 6.7473

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.1795 -124.4109 -101.5822 -23.9979 9.7320 28.8944

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