| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc(cc1C)C(=O)COC(=O)c2ccc(cc2)N3C(=O)[C@H]4CC[C@@H](C[C@@H]4C3=O)C |
| Molar mass | 433.18892 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.49699 |
| Number of basis functions | 534 |
| Zero Point Vibrational Energy | 0.520517 |
| InChI | InChI=1/C26H27NO5/c1-15-4-11-21-22(12-15)25(30)27(24(21)29)20-9-7-18(8-10-20)26(31)32-14-23(28)19-6-5-16(2)17(3)13-19/h5-10,13,15,21-22H,4,11-12,14H2,1-3H3/t15-,21-,22-/m0/s1 |
| Number of occupied orbitals | 115 |
| Energy at 0K | -1428.634425 |
| Input SMILES | C[C@H]1CC[C@H]2[C@H](C1)C(=O)N(C2=O)c1ccc(cc1)C(=O)OCC(=O)c1ccc(c(c1)C)C |
| Number of orbitals | 534 |
| Number of virtual orbitals | 419 |
| Standard InChI | InChI=1S/C26H27NO5/c1-15-4-11-21-22(12-15)25(30)27(24(21)29)20-9-7-18(8-10-20)26(31)32-14-23(28)19-6-5-16(2)17(3)13-19/h5-10,13,15,21-22H,4,11-12,14H2,1-3H3/t15-,21-,22-/m0/s1 |
| Total Energy | -1428.606774 |
| Entropy | 3.049203D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1428.60583 |
| Standard InChI Key | InChIKey=DRWHZGVAHJCRMD-RXYZOABWSA-N |
| Final Isomeric SMILES | C[C]1[CH][CH][C]([CH][C]1C)C(=O)COC(=O)[C]2[CH][CH][C]([CH][CH]2)N3C(=O)[C@H]4CC[C@H](C)C[C@@H]4C3=O |
| SMILES | C[C@H]1CC[C@H]2[C@H](C1)C(=O)N(C2=O)[C]1[CH][CH][C]([CH][CH]1)C(=O)OCC(=O)[C]1[CH][CH][C]([C]([CH]1)C)C |
| Gibbs energy | -1428.696742 |
| Thermal correction to Energy | 0.548168 |
| Thermal correction to Enthalpy | 0.549112 |
| Thermal correction to Gibbs energy | 0.4582 |
