GENERAL INFO

Title: /Paper/Outputs_Inputs_CGET/1u 1u_spbs
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/23598
Program: Gaussian 09
Author: García, Cristina
Formula: C 8.0 H 9.0 N 1.0 O 3.0
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 -590.5639566 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2818 2.2310 0.0286 7.6160

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.5692 -64.2763 -72.4538 0.1083 0.4339 2.8288

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