GENERAL INFO

Title: prodFB-E
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/60572
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: -1222.26309756 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0072 -3.5132 -6.3216 8.7965

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.9510 -111.0888 -126.8899 -2.3544 -20.3485 3.4256

JOB |

Energies

Energy Value Units
SCF Done: -1222.26309756 Eh
Zero-point correction 0.291963 Eh
Thermal correction to Energy 0.310464 Eh
Thermal correction to Enthalpy 0.311409 Eh
Thermal correction to Gibbs Free Energy 0.243280 Eh
Sum of electronic and zero-point Energies -1221.971134 Eh
Sum of electronic and thermal Energies -1221.952633 Eh
Sum of electronic and thermal Enthalpies -1221.951689 Eh
Sum of electronic and thermal Free Energies -1222.019818 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0072 -3.5132 -6.3216 8.7965

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.9510 -111.0888 -126.8898 -2.3544 -20.3486 3.4255

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