GENERAL INFO

Title: /DETA_CO2_central_ZW DETA_CO2_central_ZW_CPCM2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322351
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: -503.508785594 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2275 -6.0703 -1.0277 6.9514

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.2147 -64.1694 -55.5266 -0.5707 1.4028 0.0396

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