GENERAL INFO

Title: /DETA_CO2_terminal_ZW_H+terminal DETA_CO2_terminal_ZW_H+terminal
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322337
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: -503.436309089 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8178 1.5722 0.9422 6.0997

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.8645 -56.4474 -54.7836 7.9961 1.4116 -2.9289

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