GENERAL INFO

Title: B12I11SCN_1-
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/314982
Program: Gaussian 16 ES64L-G16RevC.02
Author: Kawa, Sebastian
Formula: CB12I11NS
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: -2 1

Full point group
Full point group CS NOp 2

JOB |

Energies

Energy Value Units
SCF Done: -4066.17939378 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4505 -3.0676 -0.0000 4.6170

Quadrupole moment

XX YY ZZ XY XZ YZ
-470.7661 -468.6081 -455.0126 -17.7239 -0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -4066.17939378 Eh
Zero-point correction 0.072687 Eh
Thermal correction to Energy 0.105066 Eh
Thermal correction to Enthalpy 0.106010 Eh
Thermal correction to Gibbs Free Energy -0.000365 Eh
Sum of electronic and zero-point Energies -4066.106707 Eh
Sum of electronic and thermal Energies -4066.074328 Eh
Sum of electronic and thermal Enthalpies -4066.073383 Eh
Sum of electronic and thermal Free Energies -4066.179759 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4505 -3.0676 0.0000 4.6170

Quadrupole moment

XX YY ZZ XY XZ YZ
-470.7661 -468.6081 -455.0126 -17.7239 -0.0000 -0.0000

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