GENERAL INFO

Title: /AB-DB Beta lactamase inhibitors - Bal29880 0 Beta lactamase inhibitors - Bal29880 0 elec-pot
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499845
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C15H20N6O6S
Calculation type: Single point Structure
Method(s): #B3LYP

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1761.56296047 Eh

Energy Value Units
HF -1761.5629605 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
68.5860 0.6686 2.4969 68.6347

Quadrupole moment

XX YY ZZ XY XZ YZ
76.2799 -155.8439 -175.2815 119.7138 -48.3183 2.6192

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