GENERAL INFO

Title: B1-Thi2-Tip_monoanionic_compound_1_1-
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337394
Program: Gaussian 98 g16 ES64L-G16RevC.01
Author: Klopf, Jonas
Formula: C23H29BS2
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: -1714.95717777 Eh

Spin

S^2

S**2 before annihilation = 0.7884

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4282 -0.0018 0.2164 6.4318

Quadrupole moment

XX YY ZZ XY XZ YZ
-214.1551 -198.4582 -191.8863 0.0011 0.0551 0.0174

Report data Creative Commons License
This HTML file Creative Commons License