GENERAL INFO

Title: /Paper/Outputs_Inputs_CGET/S16 S16_spbs
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/23592
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 -1301.4476148 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0981 -5.9915 1.5725 6.9259

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.6628 -128.5065 -123.2754 20.8174 3.1310 14.2780

Report data Creative Commons License
This HTML file Creative Commons License