GENERAL INFO

Title: B12I10SCN-1_2-SCN
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/315009
Program: Gaussian 16 ES64L-G16RevC.02
Author: Kawa, Sebastian
Formula: CB12I10NS
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: -3768.24016693 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4972 -3.8364 -0.0000 4.1182

Quadrupole moment

XX YY ZZ XY XZ YZ
-397.3913 -377.0621 -402.2046 5.9184 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -3768.24016693 Eh
Zero-point correction 0.072511 Eh
Thermal correction to Energy 0.102029 Eh
Thermal correction to Enthalpy 0.102973 Eh
Thermal correction to Gibbs Free Energy 0.004404 Eh
Sum of electronic and zero-point Energies -3768.167656 Eh
Sum of electronic and thermal Energies -3768.138138 Eh
Sum of electronic and thermal Enthalpies -3768.137194 Eh
Sum of electronic and thermal Free Energies -3768.235763 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4972 -3.8364 0.0000 4.1182

Quadrupole moment

XX YY ZZ XY XZ YZ
-397.3913 -377.0621 -402.2046 5.9184 -0.0000 -0.0000

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