| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1c(sc(n1)N2[C@H](C(=C(C2=O)[O-])C(=O)c3ccncc3)c4ccc(c(c4)OC)O)C(=O)OCC=C |
| Molar mass | 506.1022 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.1718 |
| Number of basis functions | 584 |
| Zero Point Vibrational Energy | 0.447642 |
| InChI | InChI=1/C25H20N3O7S/c1-4-11-35-24(33)22-13(2)27-25(36-22)28-19(15-5-6-16(29)17(12-15)34-3)18(21(31)23(28)32)20(30)14-7-9-26-10-8-14/h4-10,12,19,29H,1,11H2,2-3H3/t19-/m0/s1 |
| Number of occupied orbitals | 132 |
| Energy at 0K | -2042.816321 |
| Input SMILES | C=CCOC(=O)c1sc(nc1C)N1C(=O)C(=C([C@@H]1c1ccc(c(c1)OC)O)C(=O)c1ccncc1)[O-] |
| Number of orbitals | 584 |
| Number of virtual orbitals | 452 |
| Standard InChI | InChI=1S/C25H20N3O7S/c1-4-11-35-24(33)22-13(2)27-25(36-22)28-19(15-5-6-16(29)17(12-15)34-3)18(21(31)23(28)32)20(30)14-7-9-26-10-8-14/h4-10,12,19,29H,1,11H2,2-3H3/t19-/m0/s1 |
| Total Energy | -2042.784747 |
| Entropy | 3.377260D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2042.783803 |
| Standard InChI Key | InChIKey=XBPHZLVTUNZKFW-IBGZPJMESA-N |
| Final Isomeric SMILES | CO[C]1[CH][C]([CH][CH][C]1O)[C@H]2[C](C(=O)[C]3[CH][CH][N][CH][CH]3)C(=O)C(=O)N2[C]4[N][C](C)[C](S4)C(=O)OCC=C |
| SMILES | C=CCOC(=O)[C]1[C]([N][C](S1)N1[C@@H]([C]2[CH][CH][C]([C]([CH]2)OC)O)[C]([C](=O)C1=O)[C](=O)[C]1[CH][CH][N][CH][CH]1)C |
| Gibbs energy | -2042.884496 |
| Thermal correction to Energy | 0.479217 |
| Thermal correction to Enthalpy | 0.480161 |
| Thermal correction to Gibbs energy | 0.379467 |
