GENERAL INFO

Title: B3-Thi4-Tip_compound_3_1-
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337389
Program: Gaussian 98 g16 ES64L-G16RevC.01
Author: Klopf, Jonas
Formula: C61H79B3S4
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: -4038.96547802 Eh

Spin

S^2

S**2 before annihilation = 0.7902

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0315 -0.2879 -0.1431 0.3230

Quadrupole moment

XX YY ZZ XY XZ YZ
-547.9736 -484.1717 -464.3265 -0.1156 -0.0200 0.6206

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