GENERAL INFO

Title: /Thiophene IM0
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/228265
Program: Gaussian 16 ES64L-G16RevA.03
Author: Wang-Yeuk, Kong
Formula: C18H22BO2S
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

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1271.69896575 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5992 -1.6565 0.2005 3.0887

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.6694 -149.4255 -147.9350 3.7023 -0.2009 -3.1673

JOB |

Energies

Energy Value Units
SCF Done: -1271.69896575 Eh
Zero-point correction 0.362552 Eh
Thermal correction to Energy 0.383757 Eh
Thermal correction to Enthalpy 0.384701 Eh
Thermal correction to Gibbs Free Energy 0.312155 Eh
Sum of electronic and zero-point Energies -1271.336413 Eh
Sum of electronic and thermal Energies -1271.315209 Eh
Sum of electronic and thermal Enthalpies -1271.314265 Eh
Sum of electronic and thermal Free Energies -1271.386810 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5992 -1.6565 0.2005 3.0887

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.6695 -149.4255 -147.9350 3.7023 -0.2009 -3.1673

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