GENERAL INFO

Title: /Thiophene TS4B
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/228251
Program: Gaussian 16 ES64L-G16RevA.03
Author: Wang-Yeuk, Kong
Formula: C18H22BBrO2S
Calculation type: Geometry optimization TS
Method(s): RM062X
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent TetraHydroFuran
Eps= 7.425700
Eps(inf)= 1.974025

JOB |

Energies

Energy Value Units
SCF Done: -3845.48279586 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5668 0.1678 -5.1948 6.9188

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.0230 -143.7395 -161.9016 5.5168 -3.8106 8.6981

JOB |

Energies

Energy Value Units
SCF Done: -3845.48279586 Eh
Zero-point correction 0.365868 Eh
Thermal correction to Energy 0.388249 Eh
Thermal correction to Enthalpy 0.389193 Eh
Thermal correction to Gibbs Free Energy 0.313766 Eh
Sum of electronic and zero-point Energies -3845.116928 Eh
Sum of electronic and thermal Energies -3845.094547 Eh
Sum of electronic and thermal Enthalpies -3845.093603 Eh
Sum of electronic and thermal Free Energies -3845.169030 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5668 0.1678 -5.1949 6.9188

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.0230 -143.7395 -161.9016 5.5168 -3.8106 8.6981

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