GENERAL INFO

Title: /Water/TS_water ch3br-Ts-ts_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33436
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 Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -948.194485339 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.1564 -1.1690 -6.2769 13.7312

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.1200 -109.1993 -165.3339 -9.9654 -2.6166 19.3644

JOB |

Energies

Energy Value Units
SCF Done: -948.194485339 Eh
Zero-point correction 0.167958 Eh
Thermal correction to Energy 0.182290 Eh
Thermal correction to Enthalpy 0.183234 Eh
Thermal correction to Gibbs Free Energy 0.122199 Eh
Sum of electronic and zero-point Energies -948.026527 Eh
Sum of electronic and thermal Energies -948.012195 Eh
Sum of electronic and thermal Enthalpies -948.011251 Eh
Sum of electronic and thermal Free Energies -948.072286 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.1564 -1.1690 -6.2769 13.7312

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.1200 -109.1993 -165.3339 -9.9654 -2.6166 19.3644

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