GENERAL INFO

Title: B12I8SCN_12S-34CN
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/315001
Program: Gaussian 16 ES64L-G16RevC.02
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 C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -3172.43712237 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2866 0.6751 -0.6399 1.5876

Quadrupole moment

XX YY ZZ XY XZ YZ
-343.8458 -342.7569 -332.6674 1.3336 -3.5235 0.8013

JOB |

Energies

Energy Value Units
SCF Done: -3172.43712237 Eh
Zero-point correction 0.069280 Eh
Thermal correction to Energy 0.095035 Eh
Thermal correction to Enthalpy 0.095979 Eh
Thermal correction to Gibbs Free Energy 0.007066 Eh
Sum of electronic and zero-point Energies -3172.367842 Eh
Sum of electronic and thermal Energies -3172.342087 Eh
Sum of electronic and thermal Enthalpies -3172.341143 Eh
Sum of electronic and thermal Free Energies -3172.430056 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2866 0.6751 -0.6399 1.5876

Quadrupole moment

XX YY ZZ XY XZ YZ
-343.8458 -342.7569 -332.6674 1.3336 -3.5235 0.8013

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