| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1cc(c(cc1C)C[C@H](C(=O)[O-])NC(=O)OCC2c3ccccc3-c4c2cccc4)C |
| Molar mass | 428.18618 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.84799 |
| Number of basis functions | 532 |
| Zero Point Vibrational Energy | 0.507442 |
| InChI | InChI=1/C27H26NO4/c1-16-12-18(3)19(13-17(16)2)14-25(26(29)30)28-27(31)32-15-24-22-10-6-4-8-20(22)21-9-5-7-11-23(21)24/h4-13,24-25H,14-15H2,1-3H3,(H,28,31)/t25-/m1/s1/f/h28H |
| Number of occupied orbitals | 114 |
| Energy at 0K | -1391.097287 |
| Input SMILES | O=C(N[C@@H](C(=O)[O-])Cc1cc(C)c(cc1C)C)OCC1c2ccccc2-c2c1cccc2 |
| Number of orbitals | 532 |
| Number of virtual orbitals | 418 |
| Standard InChI | InChI=1S/C27H26NO4/c1-16-12-18(3)19(13-17(16)2)14-25(26(29)30)28-27(31)32-15-24-22-10-6-4-8-20(22)21-9-5-7-11-23(21)24/h4-13,24-25H,14-15H2,1-3H3,(H,28,31)/t25-/m1/s1 |
| Total Energy | -1391.070024 |
| Entropy | 3.041758D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1391.06908 |
| Standard InChI Key | InChIKey=JQRAUAYAKUFDAM-RUZDIDTESA-N |
| Final Isomeric SMILES | C[C]1[CH][C](C)[C]([CH][C]1C)C[C@@H](NC(=O)OCC2[C]3[CH][CH][CH][CH][C]3[C]4[CH][CH][CH][CH][C]24)[C]([O])[O] |
| SMILES | [O][C]([O])[C@@H](C[C]1[CH][C]([C]([CH][C]1C)C)C)[NH][C](=O)OC[C@@H]1[C]2[CH][CH][CH][CH][C]2[C]2[C]1[CH][CH][CH][CH]2 |
| Gibbs energy | -1391.15977 |
| Thermal correction to Energy | 0.534705 |
| Thermal correction to Enthalpy | 0.535649 |
| Thermal correction to Gibbs energy | 0.444959 |
