6-Nitroquinoline | C9H6N2O2 | MD Topology | NMR | X-Ray

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Processing Information

QM Processing Stage

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Processing Stage Template Semi-Empirical QM (QM0) DFT QM (QM1) DFT Hessian QM (QM2)
Calculation None Energy Minization Energy Minization Hessian
Level of Theory None Semi-Empirical / SCF DFT (B3LYP/6-31G*) DFT (B3LYP/6-31G*)
Default Size Limit (Atoms) 2000 500 50 40
Content of MD Topology
Charges Derived From None MOPAC Merz-Singh-Kollman Merz-Singh-Kollman
Geometry  User Provided Optimized Optimized Optimized
Non-Bonded Interactions Bonds Rule Based:

Parameters are asigned from existing parameters with a set of rules based on atom types and geometry.

 Hessian Based:

Force constant are calculated from the QM potential. New parameters are created when no suitable parameters exists.
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Data

Current Processing StateTemplate
Total Processing Time0:26:02 (hh:mm:ss)
Error recordedSemi-empirical geometry optimisation failed. The most likely cause is that either: (1) the geometry was inappropriate; (2) the number of hydrogen atoms or the net charge was inappropriate. Details: *** FAILURE TO LOCATE STATIONARY POINT, TOO MANY STEPS TAKEN

Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)FIPO
FormulaC9H6N2O2
IUPAC InChI Key
ACHMCONLVSOLPN-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C9H7N2O2/c12-11(13)8-3-4-9-7(6-8)2-1-5-10-9/h1-7H
IUPAC Name
6-Nitroquinoline
Common Name6-Nitroquinoline
Canonical SMILES (Daylight)
[O-][N+](=O)C1=CC=[C]2=[N]=CC=CC2=C1
Number of atoms19
Net Charge0
Forcefieldmultiple
Molecule ID462293
ChemSpider ID11451
ChEMBL ID 353078
Visibility Public
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