GENERAL INFO

Title: /Paper/Outputs_Inputs_CGET/1ae 1ae_spbs
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/23659
Program: Gaussian 09
Author: García, Cristina
Formula: C 4.0 H 2.0 Br 1.0 N 1.0 O 2.0 S 1.0
Calculation type: Single point Structure
Method(s): RwB97XD

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies


Energy Value Units
HF -770.0636512 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5296 2.9857 -0.0007 5.4251

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.0700 -62.7648 -67.8037 -3.8218 -0.0006 0.0029

Report data Creative Commons License
This HTML file Creative Commons License