| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1cc2c(c(=O)n1C[C@H]3CCCO3)[C@@H](C(=C(O2)N)C#N)c4cc(c(c(c4)OC)OC)OC |
| Molar mass | 453.18999 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.60038 |
| Number of basis functions | 549 |
| Zero Point Vibrational Energy | 0.526088 |
| InChI | InChI=1/C24H27N3O6/c1-13-8-17-21(24(28)27(13)12-15-6-5-7-32-15)20(16(11-25)23(26)33-17)14-9-18(29-2)22(31-4)19(10-14)30-3/h8-10,15,20H,5-7,12,26H2,1-4H3/t15-,20-/m1/s1 |
| Number of occupied orbitals | 120 |
| Energy at 0K | -1536.501245 |
| Input SMILES | N#CC1=C(N)Oc2c([C@@H]1c1cc(OC)c(c(c1)OC)OC)c(=O)n(c(c2)C)C[C@H]1CCCO1 |
| Number of orbitals | 549 |
| Number of virtual orbitals | 429 |
| Standard InChI | InChI=1S/C24H27N3O6/c1-13-8-17-21(24(28)27(13)12-15-6-5-7-32-15)20(16(11-25)23(26)33-17)14-9-18(29-2)22(31-4)19(10-14)30-3/h8-10,15,20H,5-7,12,26H2,1-4H3/t15-,20-/m1/s1 |
| Total Energy | -1536.471463 |
| Entropy | 3.132718D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1536.470519 |
| Standard InChI Key | InChIKey=NYGHNINNVIGASO-FOIQADDNSA-N |
| Final Isomeric SMILES | CO[C]1[CH][C]([CH][C](OC)[C]1OC)[C@@H]2C(=C(N)OC3=C2C(=O)N(C[C@H]4CCCO4)C(=C3)C)C#N |
| SMILES | N#CC1=C(N)O[C]2=[C]([C](=O)N(C(=[CH]2)C)C[C@H]2CCCO2)[C@@H]1[C]1[CH][C]([C]([C]([CH]1)OC)OC)OC |
| Gibbs energy | -1536.563921 |
| Thermal correction to Energy | 0.55587 |
| Thermal correction to Enthalpy | 0.556814 |
| Thermal correction to Gibbs energy | 0.463412 |
