GENERAL INFO

Title: /DETA_CO2_terminal_ZW_H+terminal DETA_CO2_terminal_ZW_H+terminal2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322336
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: -507.144145119 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6161 -2.3433 0.0743 4.3096

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.8510 -71.7158 -61.3251 7.8093 3.8277 0.1144

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