GENERAL INFO

Title: polyoxin_CONF125_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/467123
Program: Gaussian 16 EM64L-G16RevC.01
Author: Alcamí, Manuel
Formula: C17H24N5O13
Calculation type: Single point Structure
Method(s): - Grimme-D3

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: -1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1914.78361294 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0551 -2.3879 1.5323 4.1694

Quadrupole moment

XX YY ZZ XY XZ YZ
-284.8059 -234.2762 -230.9946 -1.2276 20.2236 1.6914

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