| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccccc1OC[C@H](C[NH2+]CCN2CCN(CC2)C[C@H](COc3ccccc3C)O)O |
| Molar mass | 458.30188 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.88255 |
| Number of basis functions | 575 |
| Zero Point Vibrational Energy | 0.693119 |
| InChI | InChI=1/C26H40N3O4/c1-21-7-3-5-9-25(21)32-19-23(30)17-27-11-12-28-13-15-29(16-14-28)18-24(31)20-33-26-10-6-4-8-22(26)2/h3-10,23-24,30-31H,11-20,27H2,1-2H3/t23-,24+/m0/s1 |
| Number of occupied orbitals | 124 |
| Energy at 0K | -1469.719752 |
| Input SMILES | O[C@H](CN1CCN(CC1)CC[NH2+]C[C@@H](COc1ccccc1C)O)COc1ccccc1C |
| Number of orbitals | 575 |
| Number of virtual orbitals | 451 |
| Standard InChI | InChI=1S/C26H40N3O4/c1-21-7-3-5-9-25(21)32-19-23(30)17-27-11-12-28-13-15-29(16-14-28)18-24(31)20-33-26-10-6-4-8-22(26)2/h3-10,23-24,30-31H,11-20,27H2,1-2H3/t23-,24+/m0/s1 |
| Total Energy | -1469.687751 |
| Entropy | 3.490324D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1469.686806 |
| Standard InChI Key | InChIKey=AISQCYZLSQDNLY-BJKOFHAPSA-N |
| Final Isomeric SMILES | C[C]1[CH][CH][CH][CH][C]1OC[C@@H](O)C[NH2]CCN2CCN(CC2)C[C@@H](O)CO[C]3[CH][CH][CH][CH][C]3C |
| SMILES | O[C@H](CO[C]1[CH][CH][CH][CH][C]1C)C[NH2]CCN1CCN(CC1)C[C@H](CO[C]1[CH][CH][CH][CH][C]1C)O |
| Gibbs energy | -1469.79087 |
| Thermal correction to Energy | 0.72512 |
| Thermal correction to Enthalpy | 0.726064 |
| Thermal correction to Gibbs energy | 0.622 |
