GENERAL INFO

Title: /B12I8SCN_TyrPro_1_ B12I8SCN_TypPro_012,3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328452
Program: Gaussian 16 ES64L-G16RevC.02
Author: Kawa, Sebastian
Formula: C15H17B12I8N3O4S
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - Grimme-D3(BJ)
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -4127.36267337 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7662 -1.9260 0.7124 2.7086

Quadrupole moment

XX YY ZZ XY XZ YZ
-573.0480 -508.6536 -502.8948 -8.4843 -19.8885 -1.1199

JOB |

Energies

Energy Value Units
SCF Done: -4127.36267337 Eh
Zero-point correction 0.374658 Eh
Thermal correction to Energy 0.419524 Eh
Thermal correction to Enthalpy 0.420468 Eh
Thermal correction to Gibbs Free Energy 0.291093 Eh
Sum of electronic and zero-point Energies -4126.988015 Eh
Sum of electronic and thermal Energies -4126.943149 Eh
Sum of electronic and thermal Enthalpies -4126.942205 Eh
Sum of electronic and thermal Free Energies -4127.071581 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7662 -1.9260 0.7124 2.7086

Quadrupole moment

XX YY ZZ XY XZ YZ
-573.0480 -508.6536 -502.8948 -8.4843 -19.8885 -1.1199

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