GENERAL INFO

Title: B12I8SCN_123S-5CN
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/315003
Program: Gaussian 16 ES64L-G16RevC.01
Author: Kawa, Sebastian
Formula: CB12I8NS
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: -1 1

Full point group
Full point group CS NOp 2

JOB |

Energies

Energy Value Units
SCF Done: -3172.52711067 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8843 -1.9365 0.0000 4.3403

Quadrupole moment

XX YY ZZ XY XZ YZ
-363.2062 -321.6372 -342.4022 -1.6851 -0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -3172.52711067 Eh
Zero-point correction 0.071113 Eh
Thermal correction to Energy 0.097051 Eh
Thermal correction to Enthalpy 0.097995 Eh
Thermal correction to Gibbs Free Energy 0.007689 Eh
Sum of electronic and zero-point Energies -3172.455997 Eh
Sum of electronic and thermal Energies -3172.430060 Eh
Sum of electronic and thermal Enthalpies -3172.429116 Eh
Sum of electronic and thermal Free Energies -3172.519422 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8843 -1.9365 -0.0000 4.3403

Quadrupole moment

XX YY ZZ XY XZ YZ
-363.2062 -321.6372 -342.4022 -1.6851 0.0000 0.0000

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