GENERAL INFO

Title: /Paper/Outputs_Inputs_CGET/TSS17_S18 TSS17-S18_spbs
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/23502
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 -1301.4129495 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7361 9.3438 -2.6521 10.8061

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.2567 -117.2374 -128.8267 -9.6617 5.3690 3.9776

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