| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc(cc1C)[C@@H](C[NH+]2CCC3(CC2)C[C@@H](c4cc(ccc4O3)O)O)O |
| Molar mass | 384.21748 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.27658 |
| Number of basis functions | 480 |
| Zero Point Vibrational Energy | 0.539363 |
| InChI | InChI=1/C23H30NO4/c1-15-3-4-17(11-16(15)2)21(27)14-24-9-7-23(8-10-24)13-20(26)19-12-18(25)5-6-22(19)28-23/h3-6,11-12,20-21,24-27H,7-10,13-14H2,1-2H3/t20-,21+/m0/s1 |
| Number of occupied orbitals | 103 |
| Energy at 0K | -1241.607808 |
| Input SMILES | Oc1ccc2c(c1)[C@@H](O)CC1(O2)CC[NH+](CC1)C[C@H](c1ccc(c(c1)C)C)O |
| Number of orbitals | 480 |
| Number of virtual orbitals | 377 |
| Standard InChI | InChI=1S/C23H30NO4/c1-15-3-4-17(11-16(15)2)21(27)14-24-9-7-23(8-10-24)13-20(26)19-12-18(25)5-6-22(19)28-23/h3-6,11-12,20-21,24-27H,7-10,13-14H2,1-2H3/t20-,21+/m0/s1 |
| Total Energy | -1241.583116 |
| Entropy | 2.737951D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1241.582172 |
| Standard InChI Key | InChIKey=RQMMDWQJJKPJMD-LEWJYISDSA-N |
| Final Isomeric SMILES | C[C]1[CH][CH][C]([CH][C]1C)[C@H](O)C[NH]2CCC3(CC2)C[C@H](O)[C]4[CH][C](O)[CH][CH][C]4O3 |
| SMILES | O[C]1[CH][CH][C]2[C]([CH]1)[C@@H](O)C[C@@]1(O2)CC[NH](CC1)C[C@H]([C]1[CH][CH][C]([C]([CH]1)C)C)O |
| Gibbs energy | -1241.663804 |
| Thermal correction to Energy | 0.564055 |
| Thermal correction to Enthalpy | 0.564999 |
| Thermal correction to Gibbs energy | 0.483367 |
