| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC(C)[C@@H](NS(=O)(=O)c4ccc(c3ccc(COc2ccc1C(=O)CCCc1c2)cc3)cc4)C(O)=O |
| Molar mass | 507.17156 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.82351 |
| Number of basis functions | 602 |
| Zero Point Vibrational Energy | 0.56535 |
| InChI | InChI=1/C26H27ClN4O4S/c1-5-15(2)18-8-6-7-9-21(18)34-10-11-35-23-20(27)13-17(14-22(23)33-4)12-19-24(28)31-26(29-25(19)32)36-16(3)30-31/h6-9,12-15,28H,5,10-11H2,1-4H3/b19-12-,28-24?/t15-/m0/s1 |
| Number of occupied orbitals | 134 |
| Energy at 0K | -1977.749235 |
| Input SMILES | CC([C@H](C(=O)O)NS(=O)(=O)c1ccc(cc1)c1ccc(cc1)COc1ccc2c(c1)CCCC2=O)C |
| Number of orbitals | 602 |
| Number of virtual orbitals | 468 |
| Standard InChI | InChI=1S/C26H27ClN4O4S/c1-5-15(2)18-8-6-7-9-21(18)34-10-11-35-23-20(27)13-17(14-22(23)33-4)12-19-24(28)31-26(29-25(19)32)36-16(3)30-31/h6-9,12-15,28H,5,10-11H2,1-4H3/b19-12-,28-24?/t15-/m0/s1 |
| Total Energy | -1977.718059 |
| Entropy | 3.402180D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1977.717115 |
| Standard InChI Key | InChIKey=IIVWCDPVAFIYLI-SYXQJMHYSA-N |
| Final Isomeric SMILES | CC(C)[C@@H](N[S](O)(=O)c1ccc(cc1)c2ccc(COc3ccc4C(=O)CCCc4c3)cc2)C(O)=O |
| SMILES | CC([C@H](C(=O)O)N[S@](=O)(c1ccc(cc1)c1ccc(cc1)COc1ccc2c(c1)CCCC2=O)O)C |
| Gibbs energy | -1977.818551 |
| Thermal correction to Energy | 0.596526 |
| Thermal correction to Enthalpy | 0.597471 |
| Thermal correction to Gibbs energy | 0.496034 |
