GENERAL INFO

Title: 1S_2CN-B12I10SCN_2-_R
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/314981
Program: Gaussian 16 AS64L-G16RevC.01
Author: Kawa, Sebastian
Formula: CB12I10NS
Calculation type: Geometry optimization Minimum
Method(s): UB3LYP - Grimme-D3(BJ)
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -2 2

Full point group
Full point group CS NOp 2

JOB |

Energies

Energy Value Units
SCF Done: -3768.32223823 Eh

Spin

S^2

S**2 before annihilation = 0.7541

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1966 -5.4574 0.0000 5.5871

Quadrupole moment

XX YY ZZ XY XZ YZ
-433.5430 -443.3393 -426.6873 8.9412 -0.0000 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -3768.32223823 Eh
Zero-point correction 0.071952 Eh
Thermal correction to Energy 0.102410 Eh
Thermal correction to Enthalpy 0.103354 Eh
Thermal correction to Gibbs Free Energy 0.001125 Eh
Sum of electronic and zero-point Energies -3768.250286 Eh
Sum of electronic and thermal Energies -3768.219828 Eh
Sum of electronic and thermal Enthalpies -3768.218884 Eh
Sum of electronic and thermal Free Energies -3768.321113 Eh

Spin

S^2

S**2 before annihilation = 0.7541

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1966 -5.4574 0.0000 5.5871

Quadrupole moment

XX YY ZZ XY XZ YZ
-433.5430 -443.3393 -426.6873 8.9412 -0.0000 -0.0000

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