| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccccc1OCC(=O)NC[C@@H](c2ccco2)N3CCc4c3cccc4 |
| Molar mass | 376.17869 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.59441 |
| Number of basis functions | 468 |
| Zero Point Vibrational Energy | 0.462445 |
| InChI | InChI=1/C23H24N2O3/c1-17-7-2-5-10-21(17)28-16-23(26)24-15-20(22-11-6-14-27-22)25-13-12-18-8-3-4-9-19(18)25/h2-11,14,20H,12-13,15-16H2,1H3,(H,24,26)/t20-/m0/s1/f/h24H |
| Number of occupied orbitals | 100 |
| Energy at 0K | -1217.945633 |
| Input SMILES | O=C(COc1ccccc1C)NC[C@H](N1CCc2c1cccc2)c1ccco1 |
| Number of orbitals | 468 |
| Number of virtual orbitals | 368 |
| Standard InChI | InChI=1S/C23H24N2O3/c1-17-7-2-5-10-21(17)28-16-23(26)24-15-20(22-11-6-14-27-22)25-13-12-18-8-3-4-9-19(18)25/h2-11,14,20H,12-13,15-16H2,1H3,(H,24,26)/t20-/m0/s1 |
| Total Energy | -1217.922047 |
| Entropy | 2.810096D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1217.921103 |
| Standard InChI Key | InChIKey=XDQCAYXXMDKEBW-FQEVSTJZSA-N |
| Final Isomeric SMILES | C[C]1[CH][CH][CH][CH][C]1OCC(=O)NC[C@H](N2CC[C]3[CH][CH][CH][CH][C]23)c4occc4 |
| SMILES | O=C(CO[C]1[CH][CH][CH][CH][C]1C)NC[C@H](N1CC[C]2[C]1[CH][CH][CH][CH]2)C1=[CH][CH]=CO1 |
| Gibbs energy | -1218.004886 |
| Thermal correction to Energy | 0.486031 |
| Thermal correction to Enthalpy | 0.486975 |
| Thermal correction to Gibbs energy | 0.403193 |
