GENERAL INFO

Title: /DETA_CO2_central_ZW DETA_CO2_central_ZW_CPCM3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322350
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: -507.185357058 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8692 -10.5008 -0.8988 13.1529

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.5714 -76.9593 -58.9105 -8.3658 9.0352 2.1964

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