| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@H](c1ccccc1)[NH2+]Cc2cc(c(cc2O)C[NH2+][C@@H](C)c3ccccc3)O |
| Molar mass | 378.23073 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.62923 |
| Number of basis functions | 480 |
| Zero Point Vibrational Energy | 0.542851 |
| InChI | InChI=1/C24H30N2O2/c1-17(19-9-5-3-6-10-19)25-15-21-13-24(28)22(14-23(21)27)16-26-18(2)20-11-7-4-8-12-20/h3-14,17-18,27-28H,15-16,25-26H2,1-2H3/t17-,18+ |
| Number of occupied orbitals | 101 |
| Energy at 0K | -1183.928442 |
| Input SMILES | C[C@H](c1ccccc1)[NH2+]Cc1cc(O)c(cc1O)C[NH2+][C@H](c1ccccc1)C |
| Number of orbitals | 480 |
| Number of virtual orbitals | 379 |
| Standard InChI | InChI=1S/C24H30N2O2/c1-17(19-9-5-3-6-10-19)25-15-21-13-24(28)22(14-23(21)27)16-26-18(2)20-11-7-4-8-12-20/h3-14,17-18,27-28H,15-16,25-26H2,1-2H3/t17-,18+ |
| Total Energy | -1183.903217 |
| Entropy | 2.879725D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1183.902272 |
| Standard InChI Key | InChIKey=NZWODOZOOXZUTR-HDICACEKSA-N |
| Final Isomeric SMILES | C[C@@H]([NH2]C[C]1[CH][C](O)[C]([CH][C]1O)C[NH2][C@@H](C)[C]2[CH][CH][CH][CH][CH]2)[C]3[CH][CH][CH][CH][CH]3 |
| SMILES | C[C@H]([C]1[CH][CH][CH][CH][CH]1)[NH2]C[C]1[CH][C]([C]([CH][C]1O)C[NH2][C@H]([C]1[CH][CH][CH][CH][CH]1)C)O |
| Gibbs energy | -1183.988131 |
| Thermal correction to Energy | 0.568077 |
| Thermal correction to Enthalpy | 0.569021 |
| Thermal correction to Gibbs energy | 0.483163 |
