GENERAL INFO

Title: /Paper/Outputs_Inputs_CGET/1ai 1ai_spbs
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/23539
Program: Gaussian 09
Author: García, Cristina
Formula: C 5.0 H 4.0 N 2.0 O 2.0
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 -452.7611903 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3700 2.8810 0.0005 5.2342

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.5107 -50.7186 -51.3143 7.0986 0.0010 0.0029

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