| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1cc2c(c(=O)n1Cc3ccco3)[C@@H](C(=C(O2)N)C#N)c4ccc(c(c4OC)OC)OC |
| Molar mass | 449.15869 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.65453 |
| Number of basis functions | 541 |
| Zero Point Vibrational Energy | 0.474987 |
| InChI | InChI=1/C24H23N3O6/c1-13-10-18-20(24(28)27(13)12-14-6-5-9-32-14)19(16(11-25)23(26)33-18)15-7-8-17(29-2)22(31-4)21(15)30-3/h5-10,19H,12,26H2,1-4H3/t19-/m1/s1 |
| Number of occupied orbitals | 118 |
| Energy at 0K | -1534.198649 |
| Input SMILES | N#CC1=C(N)Oc2c([C@@H]1c1ccc(c(c1OC)OC)OC)c(=O)n(c(c2)C)Cc1ccco1 |
| Number of orbitals | 541 |
| Number of virtual orbitals | 423 |
| Standard InChI | InChI=1S/C24H23N3O6/c1-13-10-18-20(24(28)27(13)12-14-6-5-9-32-14)19(16(11-25)23(26)33-18)15-7-8-17(29-2)22(31-4)21(15)30-3/h5-10,19H,12,26H2,1-4H3/t19-/m1/s1 |
| Total Energy | -1534.169488 |
| Entropy | 3.101828D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1534.168544 |
| Standard InChI Key | InChIKey=QYOYLIUAPZIOKH-LJQANCHMSA-N |
| Final Isomeric SMILES | CO[C]1[CH][CH][C]([C](OC)[C]1OC)[C@@H]2C(=C(N)OC3=C2C(=O)N(Cc4occc4)C(=C3)C)C#N |
| SMILES | N#CC1=C(N)O[C]2=[C]([C](=O)N(C(=[CH]2)C)CC2=[CH][CH]=CO2)[C@@H]1[C]1[CH][CH][C]([C]([C]1OC)OC)OC |
| Gibbs energy | -1534.261025 |
| Thermal correction to Energy | 0.504148 |
| Thermal correction to Enthalpy | 0.505093 |
| Thermal correction to Gibbs energy | 0.412611 |
