GENERAL INFO

Title: B1-Thi2-Tip_compound_1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337395
Program: Gaussian 98 g16 ES64L-G16RevC.01
Author: Klopf, Jonas
Formula: C23H29BS2
Calculation type: Geometry optimization Minimum
Method(s): RwB97XD

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -1714.92802083 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0471 -0.0084 0.0392 0.0619

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.1220 -159.5990 -173.7331 -0.1507 0.9822 2.1943

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