| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | COc1ccccc1NC(=O)Cc2nc(on2)COC(=O)C34C[C@H]5C[C@@H](C3)CC(C5)(C4)O |
| Molar mass | 441.18999 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.74271 |
| Number of basis functions | 534 |
| Zero Point Vibrational Energy | 0.525356 |
| InChI | InChI=1/C23H27N3O6/c1-30-17-5-3-2-4-16(17)24-19(27)7-18-25-20(32-26-18)12-31-21(28)22-8-14-6-15(9-22)11-23(29,10-14)13-22/h2-5,14-15,29H,6-13H2,1H3,(H,24,27)/t14-,15+,22+,23-/f/h24H |
| Number of occupied orbitals | 117 |
| Energy at 0K | -1498.700576 |
| Input SMILES | COc1ccccc1NC(=O)Cc1noc(n1)COC(=O)C12C[C@@H]3C[C@H](C1)CC(C2)(C3)O |
| Number of orbitals | 534 |
| Number of virtual orbitals | 417 |
| Standard InChI | InChI=1S/C23H27N3O6/c1-30-17-5-3-2-4-16(17)24-19(27)7-18-25-20(32-26-18)12-31-21(28)22-8-14-6-15(9-22)11-23(29,10-14)13-22/h2-5,14-15,29H,6-13H2,1H3,(H,24,27)/t14-,15+,22+,23- |
| Total Energy | -1498.67439 |
| Entropy | 3.023210D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1498.673446 |
| Standard InChI Key | InChIKey=DMWYNAUGDOYODO-BCVIDUSVSA-N |
| Final Isomeric SMILES | CO[C]1[CH][CH][CH][CH][C]1NC(=O)Cc2noc(COC(=O)C34C[C@H]5C[C@H](CC(O)(C5)C3)C4)n2 |
| SMILES | CO[C]1[CH][CH][CH][CH][C]1NC(=O)C[C]1=NOC(=[N]1)COC(=O)[C@]12C[C@@H]3C[C@H](C1)C[C@](C2)(C3)O |
| Gibbs energy | -1498.763583 |
| Thermal correction to Energy | 0.551542 |
| Thermal correction to Enthalpy | 0.552487 |
| Thermal correction to Gibbs energy | 0.462349 |
