Code snippets
Full metadata record
| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Alvarado, Jesus | - |
| dc.coverage.spatial | ES Barcelona | - |
| dc.date.accessioned | 2022-07-17T15:11:37Z | - |
| dc.date.available | 2022-08-29T15:06:09Z | - |
| dc.date.created | 2022-07-17T17:11:31.596+02:00 | - |
| dc.date.issued | 2022-07-17T17:11:31.596+02:00 | - |
| dc.identifier.uri | https://iochem-bd.bsc.es/browse/handle/100/216502 | - |
| dc.description | Pyrazinamide is a prodrug that stops the growth of M. tuberculosis: O=C(N)c1nccnc1 | - |
| dc.publisher | Laboratorio de Investigación en Biopolímeros y Metalofármacos (LIBIPMET), Facultad de Ciencias de la Universidad Nacional de Ingeniería, Lima, Perú | - |
| dc.relation.ispartof | http://dx.doi.org/10.19061/iochem-bd-6-150 | - |
| dc.rights | CC BY 4.0 (c) Barcelona Supercomputing Center, 2022 | - |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
| dc.subject | Prodrugs | - |
| dc.subject | Density functional calculations | - |
| dc.title | Pyrazinamide | - |
| dc.type | dataset | - |
| dc.date.updated | 2022-07-17T15:11:36Z | - |
| cml.program.name | Gaussian | en |
| cml.program.version | 09 | en |
| cml.program.other | EM64L-G09RevD.01 | en |
| cml.method | RB3LYP | en |
| cml.basisset | 6-31G(D,P) | en |
| cml.multiplicity | 1 | en |
| cml.spintype | Restricted | en |
| cml.shelltype | Closed | en |
| cml.charge | 0 | en |
| cml.energy.value | -433.062566954 | en |
| cml.energy.units | Eh | en |
| cml.formula.generic | C5H5N3O | en |
| cml.calculationtype | Geometry optimization Minimum | en |
| cml.hassolvent | true | en |
| cml.hasvibrationalfrequencies | true | en |
| cml.numberofjobs | 2 | en |
| cml.hasmolecularorbitals | false | en |
| Appears in Collections: | TB - DOI: 10.19061/iochem-bd-6-150 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.bsc.es/browse/handle/100/216502
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