| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCOc1ccc2c(c1)sc(n2)N3[C@@H](c4c(=O)c5cc(cc(c5oc4C3=O)C)C)c6cccc(c6)O |
| Molar mass | 498.12494 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.29887 |
| Number of basis functions | 588 |
| Zero Point Vibrational Energy | 0.479184 |
| InChI | InChI=1/C28H22N2O5S/c1-4-34-18-8-9-20-21(13-18)36-28(29-20)30-23(16-6-5-7-17(31)12-16)22-24(32)19-11-14(2)10-15(3)25(19)35-26(22)27(30)33/h5-13,23,31H,4H2,1-3H3/t23-/m1/s1 |
| Number of occupied orbitals | 130 |
| Energy at 0K | -1953.400159 |
| Input SMILES | CCOc1ccc2c(c1)sc(n2)N1C(=O)c2c([C@H]1c1cccc(c1)O)c(=O)c1c(o2)c(C)cc(c1)C |
| Number of orbitals | 588 |
| Number of virtual orbitals | 458 |
| Standard InChI | InChI=1S/C28H22N2O5S/c1-4-34-18-8-9-20-21(13-18)36-28(29-20)30-23(16-6-5-7-17(31)12-16)22-24(32)19-11-14(2)10-15(3)25(19)35-26(22)27(30)33/h5-13,23,31H,4H2,1-3H3/t23-/m1/s1 |
| Total Energy | -1953.370734 |
| Entropy | 3.140164D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1953.36979 |
| Standard InChI Key | InChIKey=BALBZMRNZGEORA-HSZRJFAPSA-N |
| Final Isomeric SMILES | CCOc1ccc2nc(sc2c1)N3[C@H](c4cccc(O)c4)C5=C(Oc6c(C)cc(C)cc6C5=O)C3=O |
| SMILES | CCOc1ccc2c(c1)sc(n2)N1C(=O)c2c([C@H]1c1cccc(c1)O)c(=O)c1c(o2)c(C)cc(c1)C |
| Gibbs energy | -1953.463414 |
| Thermal correction to Energy | 0.508609 |
| Thermal correction to Enthalpy | 0.509554 |
| Thermal correction to Gibbs energy | 0.415929 |
