| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCOC[C@@H](C[NH+](Cc1c(nn(c1Oc2ccc(cc2)OC)c3ccccc3)C)C[C@@H]4CCCO4)O |
| Molar mass | 496.28115 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.70733 |
| Number of basis functions | 616 |
| Zero Point Vibrational Energy | 0.684491 |
| InChI | InChI=1/C28H38N3O5/c1-4-34-20-23(32)17-30(18-26-11-8-16-35-26)19-27-21(2)29-31(22-9-6-5-7-10-22)28(27)36-25-14-12-24(33-3)13-15-25/h5-7,9-10,12-15,23,26,30,32H,4,8,11,16-20H2,1-3H3/t23-,26+/m1/s1 |
| Number of occupied orbitals | 133 |
| Energy at 0K | -1619.163075 |
| Input SMILES | CCOC[C@@H](C[NH+](Cc1c(C)nn(c1Oc1ccc(cc1)OC)c1ccccc1)C[C@@H]1CCCO1)O |
| Number of orbitals | 616 |
| Number of virtual orbitals | 483 |
| Standard InChI | InChI=1S/C28H38N3O5/c1-4-34-20-23(32)17-30(18-26-11-8-16-35-26)19-27-21(2)29-31(22-9-6-5-7-10-22)28(27)36-25-14-12-24(33-3)13-15-25/h5-7,9-10,12-15,23,26,30,32H,4,8,11,16-20H2,1-3H3/t23-,26+/m1/s1 |
| Total Energy | -1619.129166 |
| Entropy | 3.628442D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1619.128222 |
| Standard InChI Key | InChIKey=SBAKRSLZUZNPFG-BVAGGSTKSA-N |
| Final Isomeric SMILES | CCOC[C@H](O)C[NH](C[C]1[C](C)[N]N([C]2[CH][CH][CH][CH][CH]2)[C]1O[C]3[CH][CH][C]([CH][CH]3)OC)C[C@@H]4CCCO4 |
| SMILES | CCOC[C@@H](C[NH](C[C]1[C]([N][N@@]([C]1O[C]1[CH][CH][C]([CH][CH]1)OC)[C]1[CH][CH][CH][CH][CH]1)C)C[C@@H]1CCCO1)O |
| Gibbs energy | -1619.236404 |
| Thermal correction to Energy | 0.7184 |
| Thermal correction to Enthalpy | 0.719344 |
| Thermal correction to Gibbs energy | 0.611163 |
