| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc(cc1)[C@]23C[NH+]4C[C@](C2O)(CN(C3)[C@@H]4[C@@H]([C@@H]([C@@H]([C@@H](CO)O)O)O)O)c5ccccc5 |
| Molar mass | 457.23386 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 12.33237 |
| Number of basis functions | 561 |
| Zero Point Vibrational Energy | 0.612788 |
| InChI | InChI=1/C25H33N2O6/c28-11-18(29)19(30)20(31)21(32)22-26-12-24(16-7-3-1-4-8-16)13-27(22)15-25(14-26,23(24)33)17-9-5-2-6-10-17/h1-10,18-23,26,28-33H,11-15H2/t18-,19-,20-,21-,22-,23-,24+,25-/m1/s1 |
| Number of occupied orbitals | 122 |
| Energy at 0K | -1523.142954 |
| Input SMILES | OC[C@H]([C@H]([C@H]([C@H]([C@H]1N2C[C@]3(C[NH+]1C[C@@](C2)(C3O)c1ccccc1)c1ccccc1)O)O)O)O |
| Number of orbitals | 561 |
| Number of virtual orbitals | 439 |
| Standard InChI | InChI=1S/C25H33N2O6/c28-11-18(29)19(30)20(31)21(32)22-26-12-24(16-7-3-1-4-8-16)13-27(22)15-25(14-26,23(24)33)17-9-5-2-6-10-17/h1-10,18-23,26,28-33H,11-15H2/t18-,19-,20-,21-,22-,23-,24+,25-/m1/s1 |
| Total Energy | -1523.11588 |
| Entropy | 2.892068D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1523.114935 |
| Standard InChI Key | InChIKey=ORBOZIWDSQKPKV-GRCYNQBISA-N |
| Final Isomeric SMILES | OC[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)[C@H]1N2C[C@@]3(C[NH]1C[C@@](C2)([C]4[CH][CH][CH][CH][CH]4)C3O)[C]5[CH][CH][CH][CH][CH]5 |
| SMILES | OC[C@H]([C@H]([C@H]([C@H]([C@@H]1[N@@H]2C[C@@]3(C[N@]1C[C@](C2)([C@H]3O)[C]1[CH][CH][CH][CH][CH]1)[C]1[CH][CH][CH][CH][CH]1)O)O)O)O |
| Gibbs energy | -1523.201162 |
| Thermal correction to Energy | 0.639863 |
| Thermal correction to Enthalpy | 0.640807 |
| Thermal correction to Gibbs energy | 0.55458 |
