| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1cc2c(cc1C)oc3c(c2=O)[C@@H](N(C3=O)c4nc(c(s4)C(=O)OCC=C)C)c5cccc(c5)O |
| Molar mass | 502.11986 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.04636 |
| Number of basis functions | 588 |
| Zero Point Vibrational Energy | 0.47553 |
| InChI | InChI=1/C27H22N2O6S/c1-5-9-34-26(33)24-15(4)28-27(36-24)29-21(16-7-6-8-17(30)12-16)20-22(31)18-10-13(2)14(3)11-19(18)35-23(20)25(29)32/h5-8,10-12,21,30H,1,9H2,2-4H3/t21-/m0/s1 |
| Number of occupied orbitals | 131 |
| Energy at 0K | -1990.379435 |
| Input SMILES | C=CCOC(=O)c1sc(nc1C)N1[C@@H](c2cccc(c2)O)c2c(C1=O)oc1c(c2=O)cc(c(c1)C)C |
| Number of orbitals | 588 |
| Number of virtual orbitals | 457 |
| Standard InChI | InChI=1S/C27H22N2O6S/c1-5-9-34-26(33)24-15(4)28-27(36-24)29-21(16-7-6-8-17(30)12-16)20-22(31)18-10-13(2)14(3)11-19(18)35-23(20)25(29)32/h5-8,10-12,21,30H,1,9H2,2-4H3/t21-/m0/s1 |
| Total Energy | -1990.348334 |
| Entropy | 3.306289D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1990.34739 |
| Standard InChI Key | InChIKey=BEYRTVKTCYYFSJ-NRFANRHFSA-N |
| Final Isomeric SMILES | Cc1cc2OC3=C([C@@H](N(C3=O)c4sc(c(C)n4)C(=O)OCC=C)c5cccc(O)c5)C(=O)c2cc1C |
| SMILES | C=CCOC(=O)c1sc(nc1C)N1[C@@H](c2cccc(c2)O)c2c(C1=O)oc1c(c2=O)cc(c(c1)C)C |
| Gibbs energy | -1990.445967 |
| Thermal correction to Energy | 0.506632 |
| Thermal correction to Enthalpy | 0.507576 |
| Thermal correction to Gibbs energy | 0.408998 |
