3-(1H-Tetrazol-1-yl)benzoicacid | C8H5N4O2 | MD Topology | NMR | X-Ray

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Processing Information

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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:

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Data

Current Processing StateTemplate
Total Processing Time9:31:54 (hh:mm:ss)
Error recordedB3LYP/6-31G* level geometry optimisation step failed. This is most likely due to a problem with the molecule's geometry or net charge. Details: *** FAILURE TO LOCATE STATIONARY POINT, TOO MANY STEPS TAKEN

Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)ATXE
FormulaC8H5N4O2
IUPAC InChI Key
UNTMKIYQHROFCP-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C8H6N4O2/c13-8(14)6-2-1-3-7(4-6)12-5-9-10-11-12/h1-5H,(H,13,14)
IUPAC Name
3-(tetrazol-1-yl)benzoic acid
Common Name3-(1H-Tetrazol-1-yl)benzoicacid
Canonical SMILES (Daylight)
OC(=O)c1cccc(c1)n1cnnn1
Number of atoms19
Net Charge-1
Forcefieldmultiple
Molecule ID85938
ChemSpider ID655946
ChEMBL ID 1370336
Visibility Public
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