GENERAL INFO

Title: /DETA/DETA_Cs_6 DETA_Cs_6_CPCM3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322363
Program: Gaussian 03 AM64L-G03RevD.02
Author: Pye, Cory
Formula: C4H13N3
Calculation type: Single point Structure
Method(s):

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity:

JOB |

Energies

Energy Value Units
SCF Done: -320.578188470 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8481 -1.6926 0.0000 2.5061

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.8974 -45.5302 -28.3445 -0.0615 0.0000 0.0000

Report data Creative Commons License
This HTML file Creative Commons License