| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1cccc(c1)S(=O)(=O)c2csc3c2NC(=O)C[C@@H]3c4cc(c(cc4OC)OC)OC |
| Molar mass | 473.09668 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.71711 |
| Number of basis functions | 534 |
| Zero Point Vibrational Energy | 0.461491 |
| InChI | InChI=1/C23H23NO6S2/c1-13-6-5-7-14(8-13)32(26,27)20-12-31-23-16(10-21(25)24-22(20)23)15-9-18(29-3)19(30-4)11-17(15)28-2/h5-9,11-12,16H,10H2,1-4H3,(H,24,25)/t16-/m1/s1/f/h24H |
| Number of occupied orbitals | 124 |
| Energy at 0K | -2182.441763 |
| Input SMILES | COc1cc(OC)c(cc1[C@H]1CC(=O)Nc2c1scc2S(=O)(=O)c1cccc(c1)C)OC |
| Number of orbitals | 534 |
| Number of virtual orbitals | 410 |
| Standard InChI | InChI=1S/C23H23NO6S2/c1-13-6-5-7-14(8-13)32(26,27)20-12-31-23-16(10-21(25)24-22(20)23)15-9-18(29-3)19(30-4)11-17(15)28-2/h5-9,11-12,16H,10H2,1-4H3,(H,24,25)/t16-/m1/s1 |
| Total Energy | -2182.412929 |
| Entropy | 3.146805D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2182.411985 |
| Standard InChI Key | InChIKey=KJWJZRXRTKIIOB-MRXNPFEDSA-N |
| Final Isomeric SMILES | CO[C]1[CH][C](OC)[C]([CH][C]1OC)[C@H]2CC(=O)Nc3c2scc3[S]([O])(=O)[C]4[CH][CH][CH][C](C)[CH]4 |
| SMILES | CO[C]1[CH][C]([C]([CH][C]1[C@H]1CC(=O)N[C]2=C1S[CH]=[C]2[S@@]([O])(=O)[C]1[CH][CH][CH][C]([CH]1)C)OC)OC |
| Gibbs energy | -2182.505807 |
| Thermal correction to Energy | 0.490325 |
| Thermal correction to Enthalpy | 0.491269 |
| Thermal correction to Gibbs energy | 0.397447 |
