| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCc1ccc(cc1)[C@@H]2CC(=NN2C3=NC(=O)[C@H](S3)CC(=O)Nc4cc(cc(c4)C)C)c5cccs5 |
| Molar mass | 516.16537 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.16337 |
| Number of basis functions | 604 |
| Zero Point Vibrational Energy | 0.548735 |
| InChI | InChI=1/C28H30N4O2S2/c1-4-19-7-9-20(10-8-19)23-15-22(24-6-5-11-35-24)31-32(23)28-30-27(34)25(36-28)16-26(33)29-21-13-17(2)12-18(3)14-21/h5-14,23,25,28H,4,15-16H2,1-3H3,(H,29,33)(H,30,34)/t23-,25+,28-/m0/s1/f/h29-30H |
| Number of occupied orbitals | 136 |
| Energy at 0K | -2238.629829 |
| Input SMILES | CCc1ccc(cc1)[C@@H]1CC(=NN1C1=NC(=O)[C@H](S1)CC(=O)Nc1cc(C)cc(c1)C)c1cccs1 |
| Number of orbitals | 604 |
| Number of virtual orbitals | 468 |
| Standard InChI | InChI=1S/C28H30N4O2S2/c1-4-19-7-9-20(10-8-19)23-15-22(24-6-5-11-35-24)31-32(23)28-30-27(34)25(36-28)16-26(33)29-21-13-17(2)12-18(3)14-21/h5-14,23,25,28H,4,15-16H2,1-3H3,(H,29,33)(H,30,34)/t23-,25+,28-/m0/s1 |
| Total Energy | -2238.597284 |
| Entropy | 3.617910D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2238.59634 |
| Standard InChI Key | InChIKey=CRYIOCKTZXPPEA-CKOJHNACSA-N |
| Final Isomeric SMILES | CCc1ccc(cc1)[C@@H]2CC(=NN2[C@@H]3NC(=O)[C@@H](CC(=O)Nc4cc(C)cc(C)c4)S3)c5sccc5 |
| SMILES | CCc1ccc(cc1)[C@@H]1CC(=NN1[C@@H]1NC(=O)[C@H](S1)CC(=O)Nc1cc(C)cc(c1)C)c1cccs1 |
| Gibbs energy | -2238.704208 |
| Thermal correction to Energy | 0.58128 |
| Thermal correction to Enthalpy | 0.582224 |
| Thermal correction to Gibbs energy | 0.474355 |
