| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC[C@@H](CO)[NH2+]Cc1ccc(cc1)OC[C@@H](c2ccc3c(c2)n(c(=O)n3C)C)O |
| Molar mass | 400.22363 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.96174 |
| Number of basis functions | 495 |
| Zero Point Vibrational Energy | 0.543497 |
| InChI | InChI=1/C22H30N3O4/c1-4-17(13-26)23-12-15-5-8-18(9-6-15)29-14-21(27)16-7-10-19-20(11-16)25(3)22(28)24(19)2/h5-11,17,21,26-27H,4,12-14,23H2,1-3H3/t17-,21-/m0/s1 |
| Number of occupied orbitals | 107 |
| Energy at 0K | -1312.650529 |
| Input SMILES | CC[C@H]([NH2+]Cc1ccc(cc1)OC[C@@H](c1ccc2c(c1)n(C)c(=O)n2C)O)CO |
| Number of orbitals | 495 |
| Number of virtual orbitals | 388 |
| Standard InChI | InChI=1S/C22H30N3O4/c1-4-17(13-26)23-12-15-5-8-18(9-6-15)29-14-21(27)16-7-10-19-20(11-16)25(3)22(28)24(19)2/h5-11,17,21,26-27H,4,12-14,23H2,1-3H3/t17-,21-/m0/s1 |
| Total Energy | -1312.62274 |
| Entropy | 3.078652D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1312.621796 |
| Standard InChI Key | InChIKey=LUBZQUCKOJELGA-UWJYYQICSA-N |
| Final Isomeric SMILES | CC[C@@H](CO)[NH2]C[C]1[CH][CH][C]([CH][CH]1)OC[C@H](O)[C]2[CH][CH][C]3[C]([CH]2)N(C)C(=O)N3C |
| SMILES | CC[C@H]([NH2]C[C]1[CH][CH][C]([CH][CH]1)OC[C@@H]([C]1[CH][CH][C]2[C]([CH]1)N(C)C(=O)N2C)O)CO |
| Gibbs energy | -1312.713586 |
| Thermal correction to Energy | 0.571287 |
| Thermal correction to Enthalpy | 0.572231 |
| Thermal correction to Gibbs energy | 0.48044 |
