GENERAL INFO

Title: /Thiophene TS1B
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/228257
Program: Gaussian 16 ES64L-G16RevA.03
Author: Wang-Yeuk, Kong
Formula: C22H26BBrNO4S
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: -1 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: -4205.19474136 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.1359 3.4325 1.6430 8.9819

Quadrupole moment

XX YY ZZ XY XZ YZ
-243.4150 -209.9399 -199.9660 -16.1680 7.5597 5.1079

JOB |

Energies

Energy Value Units
SCF Done: -4205.19474136 Eh
Zero-point correction 0.444367 Eh
Thermal correction to Energy 0.474690 Eh
Thermal correction to Enthalpy 0.475635 Eh
Thermal correction to Gibbs Free Energy 0.377991 Eh
Sum of electronic and zero-point Energies -4204.750374 Eh
Sum of electronic and thermal Energies -4204.720051 Eh
Sum of electronic and thermal Enthalpies -4204.719107 Eh
Sum of electronic and thermal Free Energies -4204.816750 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.1359 3.4325 1.6430 8.9819

Quadrupole moment

XX YY ZZ XY XZ YZ
-243.4151 -209.9399 -199.9660 -16.1680 7.5597 5.1079

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