GENERAL INFO

Title: /Thiophene IM1B_prime
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/228263
Program: Gaussian 16 ES64L-G16RevA.03
Author: Wang-Yeuk, Kong
Formula: C18H22BBrO2S
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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -3845.53185221 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1996 2.3872 1.2457 3.4769

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.8577 -157.0797 -153.4537 3.2162 -3.2778 6.6862

JOB |

Energies

Energy Value Units
SCF Done: -3845.53185221 Eh
Zero-point correction 0.368646 Eh
Thermal correction to Energy 0.391152 Eh
Thermal correction to Enthalpy 0.392096 Eh
Thermal correction to Gibbs Free Energy 0.314980 Eh
Sum of electronic and zero-point Energies -3845.163206 Eh
Sum of electronic and thermal Energies -3845.140701 Eh
Sum of electronic and thermal Enthalpies -3845.139756 Eh
Sum of electronic and thermal Free Energies -3845.216872 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1996 2.3872 1.2457 3.4769

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.8577 -157.0797 -153.4537 3.2162 -3.2778 6.6862

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