GENERAL INFO

Title: /B12I8SCN_LeuPro_1_ B12I8SCN_LeuPro_088,5
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328462
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: -3938.90387396 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5094 -0.8550 -8.2072 10.5101

Quadrupole moment

XX YY ZZ XY XZ YZ
-535.4004 -475.0075 -489.3004 -23.2443 8.6608 -3.8003

JOB |

Energies

Energy Value Units
SCF Done: -3938.90387396 Eh
Zero-point correction 0.374800 Eh
Thermal correction to Energy 0.417812 Eh
Thermal correction to Enthalpy 0.418756 Eh
Thermal correction to Gibbs Free Energy 0.292635 Eh
Sum of electronic and zero-point Energies -3938.529074 Eh
Sum of electronic and thermal Energies -3938.486062 Eh
Sum of electronic and thermal Enthalpies -3938.485118 Eh
Sum of electronic and thermal Free Energies -3938.611239 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5094 -0.8550 -8.2072 10.5101

Quadrupole moment

XX YY ZZ XY XZ YZ
-535.4004 -475.0075 -489.3004 -23.2443 8.6608 -3.8003

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