| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@@H](C(=O)O[C@@H](C)C(=O)Nc1nc(cs1)c2ccccc2)NC3=NS(=O)(=O)c4c3cccc4 |
| Molar mass | 484.08751 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.96092 |
| Number of basis functions | 543 |
| Zero Point Vibrational Energy | 0.432313 |
| InChI | InChI=1/C22H20N4O5S2/c1-13(23-19-16-10-6-7-11-18(16)33(29,30)26-19)21(28)31-14(2)20(27)25-22-24-17(12-32-22)15-8-4-3-5-9-15/h3-14H,1-2H3,(H,23,26)(H,24,25,27)/t13-,14-/m0/s1/f/h23,25H |
| Number of occupied orbitals | 126 |
| Energy at 0K | -2231.424317 |
| Input SMILES | O=C([C@@H](OC(=O)[C@@H](NC1=NS(=O)(=O)c2c1cccc2)C)C)Nc1scc(n1)c1ccccc1 |
| Number of orbitals | 543 |
| Number of virtual orbitals | 417 |
| Standard InChI | InChI=1S/C22H20N4O5S2/c1-13(23-19-16-10-6-7-11-18(16)33(29,30)26-19)21(28)31-14(2)20(27)25-22-24-17(12-32-22)15-8-4-3-5-9-15/h3-14H,1-2H3,(H,23,26)(H,24,25,27)/t13-,14-/m0/s1 |
| Total Energy | -2231.396388 |
| Entropy | 3.132819D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2231.395443 |
| Standard InChI Key | InChIKey=IEBGZTUTUVWWSJ-KBPBESRZSA-N |
| Final Isomeric SMILES | C[C@H](NC1=N[S](=O)(=O)[C]2[CH][CH][CH][CH][C]12)C(=O)O[C@@H](C)C(=O)Nc3scc(n3)[C]4[CH][CH][CH][CH][CH]4 |
| SMILES | O=C([C@@H](OC(=O)[C@@H]([NH][C]1=NS(=O)(=O)[C]2[C]1[CH][CH][CH][CH]2)C)C)N[C]1SC=[C]([N]=1)[C]1[CH][CH][CH][CH][CH]1 |
| Gibbs energy | -2231.488848 |
| Thermal correction to Energy | 0.460243 |
| Thermal correction to Enthalpy | 0.461187 |
| Thermal correction to Gibbs energy | 0.367782 |
