| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@H](c1[nH]c(=O)c2c(csc2n1)c3ccco3)[NH2+][C@H](c4ccccc4)C(C)C |
| Molar mass | 394.15892 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.58976 |
| Number of basis functions | 472 |
| Zero Point Vibrational Energy | 0.461595 |
| InChI | InChI=1/C22H24N3O2S/c1-13(2)19(15-8-5-4-6-9-15)23-14(3)20-24-21(26)18-16(12-28-22(18)25-20)17-10-7-11-27-17/h4-14,19H,23H2,1-3H3,(H,24,25,26)/t14-,19+/m1/s1/f/h24H |
| Number of occupied orbitals | 104 |
| Energy at 0K | -1556.999163 |
| Input SMILES | CC([C@@H](c1ccccc1)[NH2+][C@@H](c1nc2scc(c2c(=O)[nH]1)c1ccco1)C)C |
| Number of orbitals | 472 |
| Number of virtual orbitals | 368 |
| Standard InChI | InChI=1S/C22H24N3O2S/c1-13(2)19(15-8-5-4-6-9-15)23-14(3)20-24-21(26)18-16(12-28-22(18)25-20)17-10-7-11-27-17/h4-14,19H,23H2,1-3H3,(H,24,25,26)/t14-,19+/m1/s1 |
| Total Energy | -1556.975077 |
| Entropy | 2.773268D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1556.974132 |
| Standard InChI Key | InChIKey=ARWAANWRGHLBRN-KUHUBIRLSA-N |
| Final Isomeric SMILES | CC(C)[C@H]([NH2][C@H](C)C1=N[C]2SC=C([C]2C(=O)N1)c3occc3)[C]4[CH][CH][CH][CH][CH]4 |
| SMILES | C[C@H](C1=N[C]2[C]([C](=CS2)C2=[CH][CH]=CO2)C(=O)N1)[NH2][C@H]([C]1[CH][CH][CH][CH][CH]1)C(C)C |
| Gibbs energy | -1557.056817 |
| Thermal correction to Energy | 0.485681 |
| Thermal correction to Enthalpy | 0.486625 |
| Thermal correction to Gibbs energy | 0.403941 |
