GENERAL INFO

Title: B12I10SCN_N2_1-
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/314985
Program: Gaussian 16 AS64L-G16RevC.01
Author: Kawa, Sebastian
Formula: CB12I10N3S
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: -3877.84489597 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4471 -0.2699 0.0000 1.4721

Quadrupole moment

XX YY ZZ XY XZ YZ
-401.0076 -420.3843 -407.0802 -4.8378 0.0000 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -3877.84489597 Eh
Zero-point correction 0.081146 Eh
Thermal correction to Energy 0.113730 Eh
Thermal correction to Enthalpy 0.114674 Eh
Thermal correction to Gibbs Free Energy 0.008643 Eh
Sum of electronic and zero-point Energies -3877.763750 Eh
Sum of electronic and thermal Energies -3877.731166 Eh
Sum of electronic and thermal Enthalpies -3877.730222 Eh
Sum of electronic and thermal Free Energies -3877.836253 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4471 -0.2699 0.0000 1.4721

Quadrupole moment

XX YY ZZ XY XZ YZ
-401.0076 -420.3843 -407.0802 -4.8378 0.0000 -0.0000

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