GENERAL INFO

Title: /Fukui_indices_ py-nn-SO2Mebbb
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/330578
Program: Gaussian 16 ES64L-G16RevC.01
Author: Mu, Manting
Formula: C5H6N2O2S
Calculation type: Geometry optimization Minimum
Method(s): UwB97XD - Grimme-D2

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -1 2

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent DiMethylSulfoxide
Eps= 46.826000
Eps(inf)= 2.007889

JOB |

Energies

Energy Value Units
SCF Done: -852.154476073 Eh

Spin

S^2

S**2 before annihilation = 0.7702

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5606 5.7106 -0.2739 5.7446

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.7854 -75.7444 -77.4158 -10.4482 0.6407 -0.4801

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