GENERAL INFO

Title: streptomycin_CONF174_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452160
Program: Gaussian 16 EM64L-G16RevC.01
Author: Alcamí, Manuel
Formula: C21H40N7O12
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

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -2110.91056053 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.3830 14.3863 14.3741 23.3056

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.5971 -198.4222 -223.3329 -9.8804 -23.9134 40.5134

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