GENERAL INFO

Title: /DETA_CO2_terminal_ZW_H+terminal DETA_CO2_terminal_ZW_H+terminal_5
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322333
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: -503.406107053 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
27.3746 3.4245 -1.7539 27.6437

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.3385 -47.3197 -58.7839 35.7212 10.7029 0.2749

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