GENERAL INFO

Title: /DETA_CO2_terminal_ZW_H+central DETA_CO2_terminal_ZW_H+central_1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322343
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: -503.456623877 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4636 0.9703 0.9327 2.8073

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.1331 -53.6056 -52.7870 -4.6776 1.6452 1.6332

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