GENERAL INFO

Title: /Thiophene TS4A
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/228252
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

JOB |

Energies

Energy Value Units
SCF Done: -4205.29804128 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9629 -9.7900 1.7076 11.1081

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.0896 -265.5675 -215.0744 -24.3301 5.2892 5.2714

JOB |

Energies

Energy Value Units
SCF Done: -4205.29804128 Eh
Zero-point correction 0.447801 Eh
Thermal correction to Energy 0.476945 Eh
Thermal correction to Enthalpy 0.477889 Eh
Thermal correction to Gibbs Free Energy 0.385099 Eh
Sum of electronic and zero-point Energies -4204.850240 Eh
Sum of electronic and thermal Energies -4204.821096 Eh
Sum of electronic and thermal Enthalpies -4204.820152 Eh
Sum of electronic and thermal Free Energies -4204.912942 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9629 -9.7900 1.7076 11.1081

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.0896 -265.5675 -215.0744 -24.3301 5.2892 5.2714

Report data Creative Commons License
This HTML file Creative Commons License