GENERAL INFO

Title: 1-2S_3CN_B12I9SCN_2-
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/314978
Program: Gaussian 16 AS64L-G16RevC.01
Author: Kawa, Sebastian
Formula: CB12I9NS
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 CS NOp 2

JOB |

Energies

Energy Value Units
SCF Done: -3470.43691453 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5232 2.0823 -0.0000 6.8474

Quadrupole moment

XX YY ZZ XY XZ YZ
-409.3584 -414.6154 -398.6149 -13.2056 -0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -3470.43691453 Eh
Zero-point correction 0.071247 Eh
Thermal correction to Energy 0.099341 Eh
Thermal correction to Enthalpy 0.100285 Eh
Thermal correction to Gibbs Free Energy 0.005123 Eh
Sum of electronic and zero-point Energies -3470.365667 Eh
Sum of electronic and thermal Energies -3470.337574 Eh
Sum of electronic and thermal Enthalpies -3470.336630 Eh
Sum of electronic and thermal Free Energies -3470.431792 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5232 2.0823 0.0000 6.8474

Quadrupole moment

XX YY ZZ XY XZ YZ
-409.3584 -414.6154 -398.6149 -13.2056 0.0000 -0.0000

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