GENERAL INFO

Title: /Thiophene TS2B
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/228255
Program: Gaussian 16 ES64L-G16RevA.03
Author: Wang-Yeuk, Kong
Formula: C22H26BBrNO4S
Calculation type: Single point Structure
Method(s): RM062X
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: -1 1

JOB |

Energies

Energy Value Units
SCF Done: -4205.30676242 Eh
Zero-point correction 0.449579 Eh
Thermal correction to Energy 0.478387 Eh
Thermal correction to Enthalpy 0.479331 Eh
Thermal correction to Gibbs Free Energy 0.388698 Eh
Sum of electronic and zero-point Energies -4204.857184 Eh
Sum of electronic and thermal Energies -4204.828376 Eh
Sum of electronic and thermal Enthalpies -4204.827432 Eh
Sum of electronic and thermal Free Energies -4204.918065 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7624 10.2787 3.5723 10.9085

Quadrupole moment

XX YY ZZ XY XZ YZ
-209.7538 -216.1140 -216.3853 -7.7363 1.1877 2.3242

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