| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCOc1ccc(cc1)[C@H](CNC(=O)C(=O)Nc2cccc(c2C)Cl)[NH+](C)C |
| Molar mass | 404.17409 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.73317 |
| Number of basis functions | 478 |
| Zero Point Vibrational Energy | 0.496463 |
| InChI | InChI=1/C21H27ClN3O3/c1-5-28-16-11-9-15(10-12-16)19(25(3)4)13-23-20(26)21(27)24-18-8-6-7-17(22)14(18)2/h6-12,19,25H,5,13H2,1-4H3,(H,23,26)(H,24,27)/t19-/m0/s1/f/h23-24H |
| Number of occupied orbitals | 107 |
| Energy at 0K | -1657.701975 |
| Input SMILES | CCOc1ccc(cc1)[C@@H]([NH+](C)C)CNC(=O)C(=O)Nc1cccc(c1C)Cl |
| Number of orbitals | 478 |
| Number of virtual orbitals | 371 |
| Standard InChI | InChI=1S/C21H27ClN3O3/c1-5-28-16-11-9-15(10-12-16)19(25(3)4)13-23-20(26)21(27)24-18-8-6-7-17(22)14(18)2/h6-12,19,25H,5,13H2,1-4H3,(H,23,26)(H,24,27)/t19-/m0/s1 |
| Total Energy | -1657.675142 |
| Entropy | 3.035418D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1657.674197 |
| Standard InChI Key | InChIKey=CDYZVXXQNGXAKS-IBGZPJMESA-N |
| Final Isomeric SMILES | CCO[C]1[CH][CH][C]([CH][CH]1)[C@H](CNC(=O)C(=O)N[C]2[CH][CH][CH][C](Cl)[C]2C)[NH](C)C |
| SMILES | CCO[C]1[CH][CH][C]([CH][CH]1)[C@@H]([NH](C)C)C[NH][C](=O)[C]([NH][C]1[CH][CH][CH][C]([C]1C)Cl)=O |
| Gibbs energy | -1657.764698 |
| Thermal correction to Energy | 0.523297 |
| Thermal correction to Enthalpy | 0.524241 |
| Thermal correction to Gibbs energy | 0.433741 |
