GENERAL INFO

Title: /Thiophene IM2B
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/228261
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: -4205.33118641 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5794 0.4360 2.4074 2.5142

Quadrupole moment

XX YY ZZ XY XZ YZ
-212.3787 -201.2561 -222.3462 10.2956 -0.8025 -0.9905

JOB |

Energies

Energy Value Units
SCF Done: -4205.33118641 Eh
Zero-point correction 0.450394 Eh
Thermal correction to Energy 0.478910 Eh
Thermal correction to Enthalpy 0.479854 Eh
Thermal correction to Gibbs Free Energy 0.391038 Eh
Sum of electronic and zero-point Energies -4204.880793 Eh
Sum of electronic and thermal Energies -4204.852276 Eh
Sum of electronic and thermal Enthalpies -4204.851332 Eh
Sum of electronic and thermal Free Energies -4204.940148 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5794 0.4360 2.4074 2.5142

Quadrupole moment

XX YY ZZ XY XZ YZ
-212.3786 -201.2561 -222.3462 10.2956 -0.8025 -0.9905

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