GENERAL INFO

Title: F3-B4-Thi4-Tip_trianionic_compound_4-3F_3-
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337385
Program: Gaussian 16 ES64L-G16RevC.01
Author: Klopf, Jonas
Formula: C76H100B4F3S4
Calculation type: Geometry optimization Minimum
Method(s): RwB97XD

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -3 1

JOB |

Energies

Energy Value Units
SCF Done: -4947.53799463 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.4411 7.2718 -4.1779 13.3922

Quadrupole moment

XX YY ZZ XY XZ YZ
-859.3940 -865.2707 -642.4248 25.4434 -8.6446 -0.6866

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