| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc(c2c1[C@H]3C=CC[C@@H]3[C@@H](N2)c4ccc(cc4O)O)O |
| Molar mass | 309.13649 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.29127 |
| Number of basis functions | 383 |
| Zero Point Vibrational Energy | 0.370593 |
| InChI | InChI=1/C19H19NO3/c1-10-5-8-15(22)19-17(10)12-3-2-4-13(12)18(20-19)14-7-6-11(21)9-16(14)23/h2-3,5-9,12-13,18,20-23H,4H2,1H3/t12-,13-,18+/m0/s1 |
| Number of occupied orbitals | 82 |
| Energy at 0K | -1009.183245 |
| Input SMILES | Oc1ccc(c(c1)O)[C@@H]1Nc2c(O)ccc(c2[C@@H]2[C@@H]1CC=C2)C |
| Number of orbitals | 383 |
| Number of virtual orbitals | 301 |
| Standard InChI | InChI=1S/C19H19NO3/c1-10-5-8-15(22)19-17(10)12-3-2-4-13(12)18(20-19)14-7-6-11(21)9-16(14)23/h2-3,5-9,12-13,18,20-23H,4H2,1H3/t12-,13-,18+/m0/s1 |
| Total Energy | -1009.164951 |
| Entropy | 2.199966D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1009.164006 |
| Standard InChI Key | InChIKey=PWFMNUCQOKMLRP-ZJNRKIDTSA-N |
| Final Isomeric SMILES | C[C]1[CH][CH][C](O)[C]2N[C@@H]([C]3[CH][CH][C](O)[CH][C]3O)[C@H]4CC=C[C@@H]4[C]12 |
| SMILES | O[C]1[CH][CH][C]([C]([CH]1)O)[C@@H]1N[C]2[C]([CH][CH][C]([C]2[C@@H]2[C@@H]1CC=C2)C)O |
| Gibbs energy | -1009.229598 |
| Thermal correction to Energy | 0.388887 |
| Thermal correction to Enthalpy | 0.389831 |
| Thermal correction to Gibbs energy | 0.32424 |
