| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[NH+](C[C@H](COc1ccccc1C[NH2+]Cc2ccc3c(c2)cccn3)O)C4CCCCC4 |
| Molar mass | 435.28858 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.77426 |
| Number of basis functions | 554 |
| Zero Point Vibrational Energy | 0.658463 |
| InChI | InChI=1/C27H37N3O2/c1-30(24-10-3-2-4-11-24)19-25(31)20-32-27-12-6-5-8-23(27)18-28-17-21-13-14-26-22(16-21)9-7-15-29-26/h5-9,12-16,24-25,30-31H,2-4,10-11,17-20,28H2,1H3/t25-/m1/s1 |
| Number of occupied orbitals | 117 |
| Energy at 0K | -1355.938231 |
| Input SMILES | O[C@H](C[NH+](C1CCCCC1)C)COc1ccccc1C[NH2+]Cc1ccc2c(c1)cccn2 |
| Number of orbitals | 554 |
| Number of virtual orbitals | 437 |
| Standard InChI | InChI=1S/C27H37N3O2/c1-30(24-10-3-2-4-11-24)19-25(31)20-32-27-12-6-5-8-23(27)18-28-17-21-13-14-26-22(16-21)9-7-15-29-26/h5-9,12-16,24-25,30-31H,2-4,10-11,17-20,28H2,1H3/t25-/m1/s1 |
| Total Energy | -1355.910179 |
| Entropy | 3.146738D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1355.909235 |
| Standard InChI Key | InChIKey=DIQTWHZRVBSQCA-RUZDIDTESA-N |
| Final Isomeric SMILES | C[NH](C[C@@H](O)CO[C]1[CH][CH][CH][CH][C]1C[NH2]CC2=C[C]3C=C[CH][N][C]3C=C2)C4CCCCC4 |
| SMILES | O[C@H](C[NH](C1CCCCC1)C)CO[C]1[CH][CH][CH][CH][C]1C[NH2]C[C]1[CH]=[CH][C]2[C]([CH]=1)[CH]=[CH][CH][N]2 |
| Gibbs energy | -1356.003055 |
| Thermal correction to Energy | 0.686515 |
| Thermal correction to Enthalpy | 0.68746 |
| Thermal correction to Gibbs energy | 0.593639 |
