GENERAL INFO

Title: /B12I8SCN_LeuPro_1_ B12I8SCN_LeuPro_088,3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328463
Program: Gaussian 16 ES64L-G16RevC.02
Author: Kawa, Sebastian
Formula: C12H19B12I8N3O3S
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: -3938.90570016 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1627 0.1145 0.9184 2.3524

Quadrupole moment

XX YY ZZ XY XZ YZ
-518.5419 -467.2307 -496.0821 -13.0404 12.7233 2.9979

JOB |

Energies

Energy Value Units
SCF Done: -3938.90570016 Eh
Zero-point correction 0.376559 Eh
Thermal correction to Energy 0.419340 Eh
Thermal correction to Enthalpy 0.420284 Eh
Thermal correction to Gibbs Free Energy 0.292633 Eh
Sum of electronic and zero-point Energies -3938.529141 Eh
Sum of electronic and thermal Energies -3938.486360 Eh
Sum of electronic and thermal Enthalpies -3938.485416 Eh
Sum of electronic and thermal Free Energies -3938.613068 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1627 0.1145 0.9184 2.3524

Quadrupole moment

XX YY ZZ XY XZ YZ
-518.5419 -467.2307 -496.0821 -13.0404 12.7233 2.9979

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