GENERAL INFO

Title: /Paper/Outputs_Inputs_CGET/TSS17_S18 TSS17-S18
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/23501
Program: Gaussian 09 EM64L-G09RevD.01
Author: García, Cristina
Formula: C11H10BrNO4RhS
Calculation type: Geometry optimization TS
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: -1301.17178878 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9345 -8.9448 -2.5045 10.5182

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.7242 -115.5378 -126.5774 -9.2752 -5.3116 -3.7287

JOB |

Energies

Energy Value Units
SCF Done: -1301.17178878 Eh
Zero-point correction 0.195350 Eh
Thermal correction to Energy 0.214035 Eh
Thermal correction to Enthalpy 0.214979 Eh
Thermal correction to Gibbs Free Energy 0.145291 Eh
Sum of electronic and zero-point Energies -1300.976438 Eh
Sum of electronic and thermal Energies -1300.957754 Eh
Sum of electronic and thermal Enthalpies -1300.956809 Eh
Sum of electronic and thermal Free Energies -1301.026498 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9345 -8.9448 -2.5045 10.5182

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.7242 -115.5378 -126.5774 -9.2752 -5.3116 -3.7287

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