| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1cc(oc1)Cn2c(=O)c3c4c(sc3nc2SCC(=O)N5CCCC[C@@H]5C(=O)[O-])CCCC4 |
| Molar mass | 486.11574 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.6265 |
| Number of basis functions | 551 |
| Zero Point Vibrational Energy | 0.484065 |
| InChI | InChI=1/C23H24N3O5S2/c27-18(25-10-4-3-8-16(25)22(29)30)13-32-23-24-20-19(15-7-1-2-9-17(15)33-20)21(28)26(23)12-14-6-5-11-31-14/h5-6,11,16H,1-4,7-10,12-13H2/t16-/m1/s1 |
| Number of occupied orbitals | 128 |
| Energy at 0K | -2217.199218 |
| Input SMILES | [O-]C(=O)[C@H]1CCCCN1C(=O)CSc1nc2sc3c(c2c(=O)n1Cc1ccco1)CCCC3 |
| Number of orbitals | 551 |
| Number of virtual orbitals | 423 |
| Standard InChI | InChI=1S/C23H24N3O5S2/c27-18(25-10-4-3-8-16(25)22(29)30)13-32-23-24-20-19(15-7-1-2-9-17(15)33-20)21(28)26(23)12-14-6-5-11-31-14/h5-6,11,16H,1-4,7-10,12-13H2/t16-/m1/s1 |
| Total Energy | -2217.17168 |
| Entropy | 3.047593D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2217.170736 |
| Standard InChI Key | InChIKey=OBYYOVWMIFLIAG-MRXNPFEDSA-N |
| Final Isomeric SMILES | [O]C(=O)[C@H]1CCCCN1C(=O)CS[C]2[N][C]3SC4=C(CCCC4)[C]3C(=O)N2Cc5occc5 |
| SMILES | O=C(N1CCCC[C@@H]1[C]([O])=O)CS[C]1[N][C]2SC3=[C]([C]2C(=O)N1CC1=[CH][CH]=CO1)CCCC3 |
| Gibbs energy | -2217.2616 |
| Thermal correction to Energy | 0.511603 |
| Thermal correction to Enthalpy | 0.512547 |
| Thermal correction to Gibbs energy | 0.421683 |
