GENERAL INFO

Title: /DETA_CO2_central_ZW DETA_CO2_central_ZW_CPCM1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322352
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: -503.378123741 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.7577 5.5037 0.2640 12.9848

Quadrupole moment

XX YY ZZ XY XZ YZ
-10.5373 -63.1232 -60.4482 -9.8790 -4.6734 1.2936

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