QM NMR Calculator
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NMR Calculation Results

170b21f2aed7

Molecule

1H ppm 13C ppm Drag to rotate · scroll to zoom

Spectra

Calculation Details

Preset
pbe0
Solvent
CDCl3
Functional
pbe0
Basis set
6-311+G(2d,p)
SMILES
O=C1C=CC2=C(C3=CC=C(O)C=C3)C(=O)N=C(O)C2=C1O

Ensemble Summary

Single conformer calculation.

Computation Metrics

Wall time
-
CPU time
-
MPI processes
-
Memory
-

Conformer Analysis

No per-conformer timing recorded.

Downloads

Geometry 3D coordinates XYZ Geometry Structure with bonds SDF NMReData SDF with NMR assignments SDF Raw output All calculation files ZIP ¹H spectrum High-resolution image PNG ¹³C spectrum High-resolution image PNG Structure 2D chemical structure PNG