GENERAL INFO

Title: B12I11_C8H7SO3_H_isomer1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/319140
Program: Gaussian 16 ES64L-G16RevC.02
Author: Kawa, Sebastian
Formula: C8H8B12I11O3S
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP
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: -4508.78880683 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5201 3.6994 0.8677 4.5595

Quadrupole moment

XX YY ZZ XY XZ YZ
-476.7454 -474.6491 -470.5580 -20.4231 -5.5662 -0.4824

JOB |

Energies

Energy Value Units
SCF Done: -4508.78880683 Eh
Zero-point correction 0.206326 Eh
Thermal correction to Energy 0.247153 Eh
Thermal correction to Enthalpy 0.248098 Eh
Thermal correction to Gibbs Free Energy 0.122508 Eh
Sum of electronic and zero-point Energies -4508.582481 Eh
Sum of electronic and thermal Energies -4508.541653 Eh
Sum of electronic and thermal Enthalpies -4508.540709 Eh
Sum of electronic and thermal Free Energies -4508.666298 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5201 3.6994 0.8677 4.5595

Quadrupole moment

XX YY ZZ XY XZ YZ
-476.7454 -474.6491 -470.5580 -20.4231 -5.5662 -0.4824

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