GENERAL INFO

Title: /DETA_CO2_central_ZW DETA_CO2_central_ZW
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322355
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: -503.469430102 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0421 -4.0327 -2.0437 4.6396

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.6182 -60.7138 -59.2669 2.8522 0.0711 -0.8024

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