| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C1Cc2c(sc3c2c(=O)n(c(n3)SCC(=O)N4CCC[C@@H](C4)C(=O)[O-])C[C@H]5CCCO5)C1 |
| Molar mass | 476.13139 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.57751 |
| Number of basis functions | 540 |
| Zero Point Vibrational Energy | 0.503964 |
| InChI | InChI=1/C22H26N3O5S2/c26-17(24-8-2-4-13(10-24)21(28)29)12-31-22-23-19-18(15-6-1-7-16(15)32-19)20(27)25(22)11-14-5-3-9-30-14/h13-14H,1-12H2/t13-,14+/m0/s1 |
| Number of occupied orbitals | 126 |
| Energy at 0K | -2180.488912 |
| Input SMILES | O=C(N1CCC[C@@H](C1)C(=O)[O-])CSc1nc2sc3c(c2c(=O)n1C[C@H]1CCCO1)CCC3 |
| Number of orbitals | 540 |
| Number of virtual orbitals | 414 |
| Standard InChI | InChI=1S/C22H26N3O5S2/c26-17(24-8-2-4-13(10-24)21(28)29)12-31-22-23-19-18(15-6-1-7-16(15)32-19)20(27)25(22)11-14-5-3-9-30-14/h13-14H,1-12H2/t13-,14+/m0/s1 |
| Total Energy | -2180.461079 |
| Entropy | 3.104075D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2180.460135 |
| Standard InChI Key | InChIKey=ZCYLCXGANXGGCY-UONOGXRCSA-N |
| Final Isomeric SMILES | [O][C]([O])[C@H]1CCCN(C1)C(=O)CS[C]2[N][C]3SC4=C(CCC4)[C]3C(=O)N2C[C@H]5CCCO5 |
| SMILES | [O][C]([O])[C@H]1CCC[N]([C](=O)CS[C]2[N][C]3SC4=[C]([C]3C(=O)N2C[C@H]2CCCO2)CCC4)C1 |
| Gibbs energy | -2180.552683 |
| Thermal correction to Energy | 0.531797 |
| Thermal correction to Enthalpy | 0.532741 |
| Thermal correction to Gibbs energy | 0.440193 |
