GENERAL INFO

Title: B12I10SCN+I
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/315011
Program: Gaussian 16 ES64L-G16RevC.02
Author: Kawa, Sebastian
Formula: CB12I11NS
Calculation type: Geometry optimization TS
Method(s): RB3LYP - Grimme-D3(BJ)
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -4066.05809474 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-15.2289 0.0000 -4.3545 15.8393

Quadrupole moment

XX YY ZZ XY XZ YZ
-569.9291 -440.7374 -458.2597 0.0000 -23.8352 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -4066.05809474 Eh
Zero-point correction 0.070965 Eh
Thermal correction to Energy 0.103434 Eh
Thermal correction to Enthalpy 0.104378 Eh
Thermal correction to Gibbs Free Energy -0.006944 Eh
Sum of electronic and zero-point Energies -4065.987130 Eh
Sum of electronic and thermal Energies -4065.954661 Eh
Sum of electronic and thermal Enthalpies -4065.953716 Eh
Sum of electronic and thermal Free Energies -4066.065039 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-15.2289 0.0000 -4.3545 15.8393

Quadrupole moment

XX YY ZZ XY XZ YZ
-569.9291 -440.7374 -458.2597 0.0000 -23.8352 -0.0000

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