| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1c(c(=O)oc2c1ccc(c2)OCC(=O)NCC(=O)N[C@@H](C(C)C)C(=O)[O-])C |
| Molar mass | 403.15053 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.53833 |
| Number of basis functions | 481 |
| Zero Point Vibrational Energy | 0.446407 |
| InChI | InChI=1/C20H23N2O7/c1-10(2)18(19(25)26)22-16(23)8-21-17(24)9-28-13-5-6-14-11(3)12(4)20(27)29-15(14)7-13/h5-7,10,18H,8-9H2,1-4H3,(H,21,24)(H,22,23)/t18-/m0/s1/f/h21-22H |
| Number of occupied orbitals | 107 |
| Energy at 0K | -1403.356489 |
| Input SMILES | O=C(COc1ccc2c(c1)oc(=O)c(c2C)C)NCC(=O)N[C@H](C(=O)[O-])C(C)C |
| Number of orbitals | 481 |
| Number of virtual orbitals | 374 |
| Standard InChI | InChI=1S/C20H23N2O7/c1-10(2)18(19(25)26)22-16(23)8-21-17(24)9-28-13-5-6-14-11(3)12(4)20(27)29-15(14)7-13/h5-7,10,18H,8-9H2,1-4H3,(H,21,24)(H,22,23)/t18-/m0/s1 |
| Total Energy | -1403.328906 |
| Entropy | 3.103639D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1403.327962 |
| Standard InChI Key | InChIKey=JIXHTDGMTWMPKI-SFHVURJKSA-N |
| Final Isomeric SMILES | CC(C)[C@H](NC(=O)CNC(=O)CO[C]1[CH][CH][C]2[C]([CH]1)OC(=O)C(=C2C)C)[C]([O])[O] |
| SMILES | O=C(CO[C]1[CH][CH][C]2[C]([CH]1)OC(=O)C(=C2C)C)NC[C]([NH][C@H]([C]([O])[O])C(C)C)=O |
| Gibbs energy | -1403.420497 |
| Thermal correction to Energy | 0.47399 |
| Thermal correction to Enthalpy | 0.474934 |
| Thermal correction to Gibbs energy | 0.382399 |
