GENERAL INFO

Title: /Thiophene IM2A
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/228262
Program: Gaussian 16 ES64L-G16RevA.03
Author: Wang-Yeuk, Kong
Formula: C22H26BBrNO4S
Calculation type: Geometry optimization Minimum
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: -4205.26501057 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
29.3414 5.0554 1.6880 29.8215

Quadrupole moment

XX YY ZZ XY XZ YZ
-310.6028 -206.8307 -213.0375 -24.5885 -41.5862 -6.4846

JOB |

Energies

Energy Value Units
SCF Done: -4205.26501057 Eh
Zero-point correction 0.448054 Eh
Thermal correction to Energy 0.478812 Eh
Thermal correction to Enthalpy 0.479756 Eh
Thermal correction to Gibbs Free Energy 0.378564 Eh
Sum of electronic and zero-point Energies -4204.816957 Eh
Sum of electronic and thermal Energies -4204.786199 Eh
Sum of electronic and thermal Enthalpies -4204.785254 Eh
Sum of electronic and thermal Free Energies -4204.886447 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
29.3414 5.0554 1.6880 29.8215

Quadrupole moment

XX YY ZZ XY XZ YZ
-310.6029 -206.8307 -213.0375 -24.5885 -41.5862 -6.4846

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