GENERAL INFO

Title: B2-Thi3-Tip_monoanionic_compound_2_1-
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337391
Program: Gaussian 98 g16 ES64L-G16RevC.01
Author: Klopf, Jonas
Formula: C42H54B2S3
Calculation type: Geometry optimization Minimum
Method(s): UwB97XD

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -1 2

JOB |

Energies

Energy Value Units
SCF Done: -2876.96982087 Eh

Spin

S^2

S**2 before annihilation = 0.7820

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -3.9916 0.1581 3.9947

Quadrupole moment

XX YY ZZ XY XZ YZ
-383.9307 -339.2916 -328.7580 0.0000 -0.0006 -0.8938

Report data Creative Commons License
This HTML file Creative Commons License