GENERAL INFO

Title: /B12I8SCN_LeuPro_1_ B12I8SCN_LeuPro_368,1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328455
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: -3938.79580154 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4490 0.6587 -3.0557 3.1580

Quadrupole moment

XX YY ZZ XY XZ YZ
-521.0183 -472.9691 -490.5114 -16.5821 -16.4589 -5.3234

JOB |

Energies

Energy Value Units
SCF Done: -3938.79580154 Eh
Zero-point correction 0.373250 Eh
Thermal correction to Energy 0.415181 Eh
Thermal correction to Enthalpy 0.416126 Eh
Thermal correction to Gibbs Free Energy 0.292800 Eh
Sum of electronic and zero-point Energies -3938.422552 Eh
Sum of electronic and thermal Energies -3938.380620 Eh
Sum of electronic and thermal Enthalpies -3938.379676 Eh
Sum of electronic and thermal Free Energies -3938.503002 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4490 0.6587 -3.0557 3.1580

Quadrupole moment

XX YY ZZ XY XZ YZ
-521.0183 -472.9691 -490.5114 -16.5821 -16.4589 -5.3234

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