GENERAL INFO

Title: B12I8SCN_123S-4CN
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/315005
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: -3172.52623298 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6761 -0.7289 0.0000 3.7477

Quadrupole moment

XX YY ZZ XY XZ YZ
-355.2619 -330.2825 -342.8226 16.0872 -0.0000 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -3172.52623298 Eh
Zero-point correction 0.071057 Eh
Thermal correction to Energy 0.096985 Eh
Thermal correction to Enthalpy 0.097930 Eh
Thermal correction to Gibbs Free Energy 0.007782 Eh
Sum of electronic and zero-point Energies -3172.455176 Eh
Sum of electronic and thermal Energies -3172.429248 Eh
Sum of electronic and thermal Enthalpies -3172.428303 Eh
Sum of electronic and thermal Free Energies -3172.518451 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6761 -0.7289 -0.0000 3.7477

Quadrupole moment

XX YY ZZ XY XZ YZ
-355.2619 -330.2825 -342.8226 16.0872 0.0000 -0.0000

Report data Creative Commons License
This HTML file Creative Commons License