GENERAL INFO

Title: /AB-DB Sulphonamides - Sulfisoxazole acetyl 0 Sulphonamides - Sulfisoxazole acetyl 0 elec-pot
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500237
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C13H15N3O4S
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: -1367.68344122 Eh

Energy Value Units
HF -1367.6834412 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3036 1.7067 3.3940 4.0164

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.8809 -131.9215 -133.0582 13.8628 10.6870 -2.6810

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