| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C=CCc1cccc(c1O)/C=N/Nc2nc(cs2)c3cc4ccccc4oc3=O |
| Molar mass | 403.09906 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.47112 |
| Number of basis functions | 473 |
| Zero Point Vibrational Energy | 0.376057 |
| InChI | InChI=1/C22H17N3O3S/c1-2-6-14-8-5-9-16(20(14)26)12-23-25-22-24-18(13-29-22)17-11-15-7-3-4-10-19(15)28-21(17)27/h2-5,7-13,26H,1,6H2,(H,24,25)/b23-12+/f/h25H |
| Number of occupied orbitals | 105 |
| Energy at 0K | -1628.030456 |
| Input SMILES | C=CCc1cccc(c1O)/C=N/Nc1scc(n1)c1cc2ccccc2oc1=O |
| Number of orbitals | 473 |
| Number of virtual orbitals | 368 |
| Standard InChI | InChI=1S/C22H17N3O3S/c1-2-6-14-8-5-9-16(20(14)26)12-23-25-22-24-18(13-29-22)17-11-15-7-3-4-10-19(15)28-21(17)27/h2-5,7-13,26H,1,6H2,(H,24,25)/b23-12+ |
| Total Energy | -1628.007281 |
| Entropy | 2.718833D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1628.006336 |
| Standard InChI Key | InChIKey=BMXUAOGMWQAFOZ-FSJBWODESA-N |
| Final Isomeric SMILES | O[C]1[C]([CH][CH][CH][C]1\C=N\Nc2scc(n2)C3=C[C]4[CH][CH][CH][CH][C]4OC3=O)CC=C |
| SMILES | C=CC[C]1[CH][CH][CH][C]([C]1O)/C=N/N[C]1SC=[C]([N]=1)C1=C[C]2[CH][CH][CH][CH][C]2OC1=O |
| Gibbs energy | -1628.087398 |
| Thermal correction to Energy | 0.399233 |
| Thermal correction to Enthalpy | 0.400177 |
| Thermal correction to Gibbs energy | 0.319115 |
