GENERAL INFO

Title: /DETA/DETA_Cs_6 DETA_Cs_6_CPCM
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322365
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: -318.407469266 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3317 -2.3380 0.0000 2.6906

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.6937 -44.3575 -29.5815 0.6122 0.0000 0.0000

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