GENERAL INFO

Title: B12I8SCN_1SCN_2-3-5X_e5
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/315006
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 CS NOp 2

JOB |

Energies

Energy Value Units
SCF Done: -3172.41975412 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2446 -0.1422 -0.0000 3.2477

Quadrupole moment

XX YY ZZ XY XZ YZ
-367.9396 -326.4524 -343.5071 0.2031 0.0000 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -3172.41975412 Eh
Zero-point correction 0.068956 Eh
Thermal correction to Energy 0.095611 Eh
Thermal correction to Enthalpy 0.096555 Eh
Thermal correction to Gibbs Free Energy 0.003537 Eh
Sum of electronic and zero-point Energies -3172.350798 Eh
Sum of electronic and thermal Energies -3172.324143 Eh
Sum of electronic and thermal Enthalpies -3172.323199 Eh
Sum of electronic and thermal Free Energies -3172.416218 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2446 -0.1422 0.0000 3.2477

Quadrupole moment

XX YY ZZ XY XZ YZ
-367.9396 -326.4524 -343.5071 0.2031 -0.0000 -0.0000

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