| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1cc(sc1)[C@@H](C(=O)NC2CCCC2)N(c3ccc(cc3)Cl)C(=O)C(=O)NC4CCCC4 |
| Molar mass | 473.15399 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.96502 |
| Number of basis functions | 544 |
| Zero Point Vibrational Energy | 0.528247 |
| InChI | InChI=1/C24H28ClN3O3S/c25-16-11-13-19(14-12-16)28(24(31)23(30)27-18-8-3-4-9-18)21(20-10-5-15-32-20)22(29)26-17-6-1-2-7-17/h5,10-15,17-18,21H,1-4,6-9H2,(H,26,29)(H,27,30)/t21-/m0/s1/f/h26-27H |
| Number of occupied orbitals | 125 |
| Energy at 0K | -2169.575608 |
| Input SMILES | Clc1ccc(cc1)N(C(=O)C(=O)NC1CCCC1)[C@@H](c1cccs1)C(=O)NC1CCCC1 |
| Number of orbitals | 544 |
| Number of virtual orbitals | 419 |
| Standard InChI | InChI=1S/C24H28ClN3O3S/c25-16-11-13-19(14-12-16)28(24(31)23(30)27-18-8-3-4-9-18)21(20-10-5-15-32-20)22(29)26-17-6-1-2-7-17/h5,10-15,17-18,21H,1-4,6-9H2,(H,26,29)(H,27,30)/t21-/m0/s1 |
| Total Energy | -2169.546198 |
| Entropy | 3.342244D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2169.545253 |
| Standard InChI Key | InChIKey=JUMRTUPFHRCWHD-NRFANRHFSA-N |
| Final Isomeric SMILES | Cl[C]1[CH][CH][C]([CH][CH]1)N([C@H](C(=O)NC2CCCC2)c3sccc3)C(=O)C(=O)NC4CCCC4 |
| SMILES | Cl[C]1[CH][CH][C]([CH][CH]1)N([C@@H]([C]1=[CH][CH]=[CH][S]1)C(=O)NC1CCCC1)C(=O)C(=O)NC1CCCC1 |
| Gibbs energy | -2169.644902 |
| Thermal correction to Energy | 0.557658 |
| Thermal correction to Enthalpy | 0.558602 |
| Thermal correction to Gibbs energy | 0.458953 |
