GENERAL INFO

Title: 1-2S_3CN_B12I9SCN_1-_R
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/314980
Program: Gaussian 16 ES64L-G16RevC.02
Author: Kawa, Sebastian
Formula: CB12I9NS
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: -1 2

Full point group
Full point group CS NOp 2

JOB |

Energies

Energy Value Units
SCF Done: -3470.37086678 Eh

Spin

S^2

S**2 before annihilation = 0.7545

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7459 4.5658 0.0000 4.8882

Quadrupole moment

XX YY ZZ XY XZ YZ
-369.5893 -369.3272 -369.5997 17.1898 0.0000 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -3470.37086678 Eh
Zero-point correction 0.071276 Eh
Thermal correction to Energy 0.099464 Eh
Thermal correction to Enthalpy 0.100408 Eh
Thermal correction to Gibbs Free Energy 0.004025 Eh
Sum of electronic and zero-point Energies -3470.299591 Eh
Sum of electronic and thermal Energies -3470.271403 Eh
Sum of electronic and thermal Enthalpies -3470.270458 Eh
Sum of electronic and thermal Free Energies -3470.366841 Eh

Spin

S^2

S**2 before annihilation = 0.7545

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7459 4.5658 0.0000 4.8882

Quadrupole moment

XX YY ZZ XY XZ YZ
-369.5893 -369.3272 -369.5997 17.1898 -0.0000 -0.0000

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