GENERAL INFO

Title: /Paper/Outputs_Inputs_CGET/S18 S18_spbs
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/23579
Program: Gaussian 09
Author: García, Cristina
Formula: C 11.0 H 10.0 Br 1.0 N 1.0 O 4.0 Rh 1.0 S 1.0
Calculation type: Single point Structure
Method(s): RwB97XD

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 1 1

JOB |

Energies


Energy Value Units
HF -1301.4538295 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.5089 0.2539 -7.9433 10.9336

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.7244 -106.7369 -136.3202 -2.9159 -9.4292 1.1241

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