| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1c(c(sc1C(=O)N(C)C)NC(=O)[C@@H]2CCCC[C@@H]2C(=O)[O-])C(=O)OC(C)C |
| Molar mass | 423.15898 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.98433 |
| Number of basis functions | 493 |
| Zero Point Vibrational Energy | 0.492968 |
| InChI | InChI=1/C20H27N2O6S/c1-10(2)28-20(27)14-11(3)15(18(24)22(4)5)29-17(14)21-16(23)12-8-6-7-9-13(12)19(25)26/h10,12-13H,6-9H2,1-5H3,(H,21,23)/t12-,13+/m1/s1/f/h21H |
| Number of occupied orbitals | 113 |
| Energy at 0K | -1728.289889 |
| Input SMILES | CC(OC(=O)c1c(NC(=O)[C@@H]2CCCC[C@@H]2C(=O)[O-])sc(c1C)C(=O)N(C)C)C |
| Number of orbitals | 493 |
| Number of virtual orbitals | 380 |
| Standard InChI | InChI=1S/C20H27N2O6S/c1-10(2)28-20(27)14-11(3)15(18(24)22(4)5)29-17(14)21-16(23)12-8-6-7-9-13(12)19(25)26/h10,12-13H,6-9H2,1-5H3,(H,21,23)/t12-,13+/m1/s1 |
| Total Energy | -1728.261314 |
| Entropy | 3.040382D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1728.260369 |
| Standard InChI Key | InChIKey=CTZALCLYQHIVTL-OLZOCXBDSA-N |
| Final Isomeric SMILES | CC(C)OC(=O)[C]1[C](NC(=O)[C@@H]2CCCC[C@@H]2C([O])=O)SC(=C1C)C(=O)N(C)C |
| SMILES | CC(OC(=O)[C]1[C](SC(=[C]1C)C(=O)N(C)C)NC(=O)[C@@H]1CCCC[C@@H]1[C]([O])=O)C |
| Gibbs energy | -1728.351018 |
| Thermal correction to Energy | 0.521544 |
| Thermal correction to Enthalpy | 0.522488 |
| Thermal correction to Gibbs energy | 0.431839 |
