| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@@H]1CN(C[C@@H](O1)C)S(=O)(=O)c2ccc(cc2)C(=O)Nc3nc4c(s3)CN(CC4)C(=O)OC |
| Molar mass | 494.12938 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.1767 |
| Number of basis functions | 555 |
| Zero Point Vibrational Energy | 0.508103 |
| InChI | InChI=1/C21H26N4O6S2/c1-13-10-25(11-14(2)31-13)33(28,29)16-6-4-15(5-7-16)19(26)23-20-22-17-8-9-24(21(27)30-3)12-18(17)32-20/h4-7,13-14H,8-12H2,1-3H3,(H,22,23,26)/t13-,14+/f/h23H |
| Number of occupied orbitals | 130 |
| Energy at 0K | -2271.8309 |
| Input SMILES | COC(=O)N1CCc2c(C1)sc(n2)NC(=O)c1ccc(cc1)S(=O)(=O)N1C[C@H](C)O[C@@H](C1)C |
| Number of orbitals | 555 |
| Number of virtual orbitals | 425 |
| Standard InChI | InChI=1S/C21H26N4O6S2/c1-13-10-25(11-14(2)31-13)33(28,29)16-6-4-15(5-7-16)19(26)23-20-22-17-8-9-24(21(27)30-3)12-18(17)32-20/h4-7,13-14H,8-12H2,1-3H3,(H,22,23,26)/t13-,14+ |
| Total Energy | -2271.80131 |
| Entropy | 3.212913D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2271.800366 |
| Standard InChI Key | InChIKey=NNJRXNJEUBBKEZ-OKILXGFUSA-N |
| Final Isomeric SMILES | COC(=O)N1CCc2nc(NC(=O)[C]3[CH][CH][C]([CH][CH]3)[S](=O)(=O)N4C[C@H](C)O[C@H](C)C4)sc2C1 |
| SMILES | COC(=O)N1CC[C]2=C(C1)S[C](=[N]2)NC(=O)[C]1[CH][CH][C]([CH][CH]1)S(=O)(=O)N1C[C@H](C)O[C@@H](C1)C |
| Gibbs energy | -2271.896159 |
| Thermal correction to Energy | 0.537693 |
| Thermal correction to Enthalpy | 0.538637 |
| Thermal correction to Gibbs energy | 0.442844 |
