| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCOC(=O)NC(=O)c1c2c(sc1NC(=O)c3ccc(cc3)S(=O)(=O)N(C)C)C[C@@H](CC2)C |
| Molar mass | 493.13413 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.0001 |
| Number of basis functions | 557 |
| Zero Point Vibrational Energy | 0.517215 |
| InChI | InChI=1/C22H27N3O6S2/c1-5-31-22(28)24-20(27)18-16-11-6-13(2)12-17(16)32-21(18)23-19(26)14-7-9-15(10-8-14)33(29,30)25(3)4/h7-10,13H,5-6,11-12H2,1-4H3,(H,23,26)(H,24,27,28)/t13-/m1/s1/f/h23-24H |
| Number of occupied orbitals | 130 |
| Energy at 0K | -2255.84501 |
| Input SMILES | CCOC(=O)NC(=O)c1c(NC(=O)c2ccc(cc2)S(=O)(=O)N(C)C)sc2c1CC[C@H](C2)C |
| Number of orbitals | 557 |
| Number of virtual orbitals | 427 |
| Standard InChI | InChI=1S/C22H27N3O6S2/c1-5-31-22(28)24-20(27)18-16-11-6-13(2)12-17(16)32-21(18)23-19(26)14-7-9-15(10-8-14)33(29,30)25(3)4/h7-10,13H,5-6,11-12H2,1-4H3,(H,23,26)(H,24,27,28)/t13-/m1/s1 |
| Total Energy | -2255.813821 |
| Entropy | 3.316753D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2255.812876 |
| Standard InChI Key | InChIKey=XLJYQIOOEQHQHM-CYBMUJFWSA-N |
| Final Isomeric SMILES | CCOC(=O)NC(=O)[C]1[C](NC(=O)[C]2[CH][CH][C]([CH][CH]2)[S](=O)(=O)N(C)C)SC3=C1CC[C@@H](C)C3 |
| SMILES | CCOC(=O)NC(=O)[C]1[C](SC2=[C]1CC[C@H](C2)C)NC(=O)[C]1[CH][CH][C]([CH][CH]1)S(=O)(=O)N(C)C |
| Gibbs energy | -2255.911765 |
| Thermal correction to Energy | 0.548404 |
| Thermal correction to Enthalpy | 0.549348 |
| Thermal correction to Gibbs energy | 0.45046 |
