GENERAL INFO

Title: /DCM/TS_DCM ch3br-Ts-ts_6311+Gd_ch2cl2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33369
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C8H10BrO3S
Calculation type: Geometry optimization TS
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -1 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -948.187435015 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.6689 -1.2980 -6.4623 13.4019

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.7954 -108.6608 -163.0074 -7.7615 -8.2215 16.4126

JOB |

Energies

Energy Value Units
SCF Done: -948.187435015 Eh
Zero-point correction 0.168142 Eh
Thermal correction to Energy 0.182393 Eh
Thermal correction to Enthalpy 0.183338 Eh
Thermal correction to Gibbs Free Energy 0.122804 Eh
Sum of electronic and zero-point Energies -948.019293 Eh
Sum of electronic and thermal Energies -948.005042 Eh
Sum of electronic and thermal Enthalpies -948.004098 Eh
Sum of electronic and thermal Free Energies -948.064631 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.6689 -1.2980 -6.4623 13.4019

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.7954 -108.6607 -163.0074 -7.7615 -8.2215 16.4126

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