| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc(cc1C)NC(=O)[C@]23CC[C@](C2(C)C)(/C(=N\OC(=O)c4cc5ccccc5oc4=O)/C3)C |
| Molar mass | 486.21547 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.31166 |
| Number of basis functions | 600 |
| Zero Point Vibrational Energy | 0.580332 |
| InChI | InChI=1/C29H30N2O5/c1-17-10-11-20(14-18(17)2)30-26(34)29-13-12-28(5,27(29,3)4)23(16-29)31-36-25(33)21-15-19-8-6-7-9-22(19)35-24(21)32/h6-11,14-15H,12-13,16H2,1-5H3,(H,30,34)/b31-23-/t28-,29+/m0/s1/f/h30H |
| Number of occupied orbitals | 129 |
| Energy at 0K | -1598.27498 |
| Input SMILES | Cc1cc(ccc1C)NC(=O)[C@@]12CC[C@](C2(C)C)(/C(=N\OC(=O)c2cc3ccccc3oc2=O)/C1)C |
| Number of orbitals | 600 |
| Number of virtual orbitals | 471 |
| Standard InChI | InChI=1S/C29H30N2O5/c1-17-10-11-20(14-18(17)2)30-26(34)29-13-12-28(5,27(29,3)4)23(16-29)31-36-25(33)21-15-19-8-6-7-9-22(19)35-24(21)32/h6-11,14-15H,12-13,16H2,1-5H3,(H,30,34)/b31-23-/t28-,29+/m0/s1 |
| Total Energy | -1598.244183 |
| Entropy | 3.267550D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1598.243239 |
| Standard InChI Key | InChIKey=SCEHROFEZDLPLW-FQUOFDCESA-N |
| Final Isomeric SMILES | Cc1ccc(NC(=O)[C@@]23CC[C@@](C)(\C(C2)=N/OC(=O)C4=Cc5ccccc5OC4=O)C3(C)C)cc1C |
| SMILES | Cc1cc(ccc1C)NC(=O)[C@@]12CC[C@](C2(C)C)(/C(=N\OC(=O)c2cc3ccccc3oc2=O)/C1)C |
| Gibbs energy | -1598.340661 |
| Thermal correction to Energy | 0.611129 |
| Thermal correction to Enthalpy | 0.612073 |
| Thermal correction to Gibbs energy | 0.514651 |
