GENERAL INFO

Title: /DETA_CO2_central_ZW DETA_CO2_central_ZW3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322353
Program: Gaussian 03 AM64L-G03RevD.02
Author: Pye, Cory
Formula: C5H13N3O2
Calculation type: Single point Structure
Method(s):

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity:

JOB |

Energies

Energy Value Units
SCF Done: -509.959760377 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3640 -4.5681 1.8685 6.5881

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.8496 -69.9794 -59.5383 -7.7260 -2.2634 0.9336

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