GENERAL INFO

Title: B12I10SCN_1S-e3_2CN
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/315012
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 C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -3768.24509713 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0751 -1.0771 0.7390 5.2405

Quadrupole moment

XX YY ZZ XY XZ YZ
-382.9732 -399.3561 -401.4142 3.9391 16.6740 -8.7092

JOB |

Energies

Energy Value Units
SCF Done: -3768.24509713 Eh
Zero-point correction 0.072915 Eh
Thermal correction to Energy 0.102951 Eh
Thermal correction to Enthalpy 0.103895 Eh
Thermal correction to Gibbs Free Energy 0.003559 Eh
Sum of electronic and zero-point Energies -3768.172182 Eh
Sum of electronic and thermal Energies -3768.142146 Eh
Sum of electronic and thermal Enthalpies -3768.141202 Eh
Sum of electronic and thermal Free Energies -3768.241538 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0751 -1.0771 0.7390 5.2405

Quadrupole moment

XX YY ZZ XY XZ YZ
-382.9732 -399.3561 -401.4142 3.9391 16.6740 -8.7092

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