GENERAL INFO

Title: /B12I8SCN_LeuPro_1_ B12I8SCN_LeuPro_063,0
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328468
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: -3938.91547476 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0466 -0.1089 1.9098 2.1805

Quadrupole moment

XX YY ZZ XY XZ YZ
-497.7164 -482.2841 -496.1815 3.2543 -0.2737 -13.2954

JOB |

Energies

Energy Value Units
SCF Done: -3938.91547476 Eh
Zero-point correction 0.376701 Eh
Thermal correction to Energy 0.419335 Eh
Thermal correction to Enthalpy 0.420280 Eh
Thermal correction to Gibbs Free Energy 0.295523 Eh
Sum of electronic and zero-point Energies -3938.538774 Eh
Sum of electronic and thermal Energies -3938.496139 Eh
Sum of electronic and thermal Enthalpies -3938.495195 Eh
Sum of electronic and thermal Free Energies -3938.619952 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0466 -0.1089 1.9098 2.1805

Quadrupole moment

XX YY ZZ XY XZ YZ
-497.7164 -482.2841 -496.1815 3.2543 -0.2737 -13.2954

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