| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCc1ccc(cc1)[C@@H]2CC(=NN2C3=NC(=O)[C@H](S3)CC(=O)Nc4ccc(cc4C)C)c5cccs5 |
| Molar mass | 516.16537 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.14813 |
| Number of basis functions | 604 |
| Zero Point Vibrational Energy | 0.54898 |
| InChI | InChI=1/C28H28N4O2S2/c1-4-19-8-10-20(11-9-19)23-15-22(24-6-5-13-35-24)31-32(23)28-30-27(34)25(36-28)16-26(33)29-21-12-7-17(2)14-18(21)3/h5-14,23,25H,4,15-16H2,1-3H3,(H,29,33)/t23-,25+/m0/s1/f/h29H |
| Number of occupied orbitals | 136 |
| Energy at 0K | -2238.626651 |
| Input SMILES | CCc1ccc(cc1)[C@@H]1CC(=NN1C1=NC(=O)[C@H](S1)CC(=O)Nc1ccc(cc1C)C)c1cccs1 |
| Number of orbitals | 604 |
| Number of virtual orbitals | 468 |
| Standard InChI | InChI=1S/C28H28N4O2S2/c1-4-19-8-10-20(11-9-19)23-15-22(24-6-5-13-35-24)31-32(23)28-30-27(34)25(36-28)16-26(33)29-21-12-7-17(2)14-18(21)3/h5-14,23,25H,4,15-16H2,1-3H3,(H,29,33)/t23-,25+/m0/s1 |
| Total Energy | -2238.595241 |
| Entropy | 3.489686D-04 |
| Number of imaginary frequencies | 1 |
| Enthalpy | -2238.594297 |
| Standard InChI Key | InChIKey=RUKXQLXCJYXJPU-UKILVPOCSA-N |
| Final Isomeric SMILES | CC[C]1[CH][CH][C]([CH][CH]1)[C@@H]2CC(=NN2[C]3[N]C(=O)[C@@H](CC(=O)N[C]4[CH][CH][C](C)[CH][C]4C)S3)c5sccc5 |
| SMILES | CC[C]1[CH][CH][C]([CH][CH]1)[C@@H]1CC(=N[N]1[C]1[N][C](=O)[C@H](S1)CC(=O)N[C]1[CH][CH][C]([CH][C]1C)C)C1=[CH][CH]=[CH]S1 |
| Gibbs energy | -2238.698342 |
| Thermal correction to Energy | 0.58039 |
| Thermal correction to Enthalpy | 0.581334 |
| Thermal correction to Gibbs energy | 0.477289 |
