GENERAL INFO

Title: /DETA_CO2_terminal_ZW_H+terminal DETA_CO2_terminal_ZW_H+terminal_4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322334
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: -509.965022591 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2953 2.1576 -0.2255 2.5266

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.3898 -71.4811 -61.3987 2.5658 -3.4635 0.1156

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