GENERAL INFO

Title: /Paper/Outputs_Inputs_CGET/S16 S16
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/23593
Program: Gaussian 09 EM64L-G09RevD.01
Author: García, Cristina
Formula: C11H10BrNO4RhS
Calculation type: Geometry optimization Minimum
Method(s): RwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii SMD-Coulomb.
Solvent DiChloroEthane
Eps= 10.125000
Eps(inf)= 2.087447

JOB |

Energies

Energy Value Units
SCF Done: -1301.20511591 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2404 -5.4447 1.5183 6.5154

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.0378 -125.4047 -121.7703 20.2472 3.2114 13.4896

JOB |

Energies

Energy Value Units
SCF Done: -1301.20511591 Eh
Zero-point correction 0.200813 Eh
Thermal correction to Energy 0.219732 Eh
Thermal correction to Enthalpy 0.220676 Eh
Thermal correction to Gibbs Free Energy 0.151880 Eh
Sum of electronic and zero-point Energies -1301.004303 Eh
Sum of electronic and thermal Energies -1300.985384 Eh
Sum of electronic and thermal Enthalpies -1300.984440 Eh
Sum of electronic and thermal Free Energies -1301.053236 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2404 -5.4447 1.5183 6.5154

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.0378 -125.4047 -121.7703 20.2472 3.2114 13.4896

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