| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1c2c(on1)NC3=C([C@@H]2c4cccnc4)C(=O)C[C@@H](C3)c5ccc(cc5)O |
| Molar mass | 373.14264 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.14324 |
| Number of basis functions | 458 |
| Zero Point Vibrational Energy | 0.401567 |
| InChI | InChI=1/C22H19N3O3/c1-12-19-20(14-3-2-8-23-11-14)21-17(24-22(19)28-25-12)9-15(10-18(21)27)13-4-6-16(26)7-5-13/h2-8,11,15,20,24,26H,9-10H2,1H3/t15-,20-/m1/s1 |
| Number of occupied orbitals | 98 |
| Energy at 0K | -1231.6568 |
| Input SMILES | Oc1ccc(cc1)[C@H]1CC(=O)C2=C(C1)Nc1c([C@H]2c2cccnc2)c(no1)C |
| Number of orbitals | 458 |
| Number of virtual orbitals | 360 |
| Standard InChI | InChI=1S/C22H19N3O3/c1-12-19-20(14-3-2-8-23-11-14)21-17(24-22(19)28-25-12)9-15(10-18(21)27)13-4-6-16(26)7-5-13/h2-8,11,15,20,24,26H,9-10H2,1H3/t15-,20-/m1/s1 |
| Total Energy | -1231.635138 |
| Entropy | 2.531109D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1231.634194 |
| Standard InChI Key | InChIKey=XFEOBHIYWPQNBN-FOIQADDNSA-N |
| Final Isomeric SMILES | CC1=NO[C]2NC3=C([C@H]([C]4[CH][CH][CH][N][CH]4)[C]12)C(=O)C[C@@H](C3)[C]5[CH][CH][C](O)[CH][CH]5 |
| SMILES | O[C]1[CH][CH][C]([CH][CH]1)[C@H]1CC(=O)C2=C(C1)N[C]1[C]([C](=NO1)C)[C@H]2[C]1[CH][CH][CH][N][CH]1 |
| Gibbs energy | -1231.709659 |
| Thermal correction to Energy | 0.423229 |
| Thermal correction to Enthalpy | 0.424173 |
| Thermal correction to Gibbs energy | 0.348708 |
