GENERAL INFO

Title: B12I11_C8H7SO3_H_isomer2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/319141
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: -4508.77256775 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2387 -4.2462 -0.1127 4.4247

Quadrupole moment

XX YY ZZ XY XZ YZ
-574.6721 -467.0264 -469.9871 -6.2102 -19.6239 4.2172

JOB |

Energies

Energy Value Units
SCF Done: -4508.77256775 Eh
Zero-point correction 0.207026 Eh
Thermal correction to Energy 0.247942 Eh
Thermal correction to Enthalpy 0.248887 Eh
Thermal correction to Gibbs Free Energy 0.121153 Eh
Sum of electronic and zero-point Energies -4508.565542 Eh
Sum of electronic and thermal Energies -4508.524625 Eh
Sum of electronic and thermal Enthalpies -4508.523681 Eh
Sum of electronic and thermal Free Energies -4508.651414 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2387 -4.2462 -0.1127 4.4247

Quadrupole moment

XX YY ZZ XY XZ YZ
-574.6721 -467.0264 -469.9871 -6.2102 -19.6239 4.2172

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