| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | COc1ccc2c(c1)OC3(CC[NH+](CC3)C[C@@H](c4ccc5c(c4)OCCCO5)O)C[C@@H]2O |
| Molar mass | 442.22296 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.51577 |
| Number of basis functions | 544 |
| Zero Point Vibrational Energy | 0.590958 |
| InChI | InChI=1/C25H32NO6/c1-29-18-4-5-19-20(27)15-25(32-23(19)14-18)7-9-26(10-8-25)16-21(28)17-3-6-22-24(13-17)31-12-2-11-30-22/h3-6,13-14,20-21,26-28H,2,7-12,15-16H2,1H3/t20-,21-/m0/s1 |
| Number of occupied orbitals | 118 |
| Energy at 0K | -1468.150578 |
| Input SMILES | COc1ccc2c(c1)OC1(C[C@@H]2O)CC[NH+](CC1)C[C@@H](c1ccc2c(c1)OCCCO2)O |
| Number of orbitals | 544 |
| Number of virtual orbitals | 426 |
| Standard InChI | InChI=1S/C25H32NO6/c1-29-18-4-5-19-20(27)15-25(32-23(19)14-18)7-9-26(10-8-25)16-21(28)17-3-6-22-24(13-17)31-12-2-11-30-22/h3-6,13-14,20-21,26-28H,2,7-12,15-16H2,1H3/t20-,21-/m0/s1 |
| Total Energy | -1468.123756 |
| Entropy | 2.927486D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1468.122812 |
| Standard InChI Key | InChIKey=PJUQFRHJWLUYLM-SFTDATJTSA-N |
| Final Isomeric SMILES | CO[C]1[CH][CH][C]2[C]([CH]1)OC3(CC[NH](CC3)C[C@H](O)[C]4[CH][CH][C]5OCCCO[C]5[CH]4)C[C@@H]2O |
| SMILES | CO[C]1[CH][CH][C]2[C]([CH]1)O[C@]1(C[C@@H]2O)CC[NH](CC1)C[C@@H]([C]1[CH][CH][C]2[C]([CH]1)OCCCO2)O |
| Gibbs energy | -1468.210095 |
| Thermal correction to Energy | 0.617781 |
| Thermal correction to Enthalpy | 0.618725 |
| Thermal correction to Gibbs energy | 0.531441 |
