GENERAL INFO

Title: /B12I8SCN_LeuPro_1_ B12I8SCN_LeuPro_058,5
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328469
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: -3938.91330844 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1599 5.9896 -0.4103 6.1146

Quadrupole moment

XX YY ZZ XY XZ YZ
-495.0910 -532.8340 -470.9555 -53.0479 -13.0972 -8.2950

JOB |

Energies

Energy Value Units
SCF Done: -3938.91330844 Eh
Zero-point correction 0.372834 Eh
Thermal correction to Energy 0.416230 Eh
Thermal correction to Enthalpy 0.417175 Eh
Thermal correction to Gibbs Free Energy 0.289304 Eh
Sum of electronic and zero-point Energies -3938.540474 Eh
Sum of electronic and thermal Energies -3938.497078 Eh
Sum of electronic and thermal Enthalpies -3938.496134 Eh
Sum of electronic and thermal Free Energies -3938.624005 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1599 5.9896 -0.4103 6.1146

Quadrupole moment

XX YY ZZ XY XZ YZ
-495.0910 -532.8340 -470.9555 -53.0479 -13.0972 -8.2950

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