GENERAL INFO

Title: /DETA_CO2_central_ZW DETA_CO2_central_ZW_CPCM4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322349
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: -507.178256967 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.5385 -11.4411 0.2615 15.5572

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.0718 -76.5372 -59.4380 5.1298 13.1135 -2.0249

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