| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCOc1cc(ccc1O[C@@H](C)C(=O)[O-])/C=C/2\C(=NC(=S)N(C2=O)c3ccc(c(c3)C)C)[O-] |
| Molar mass | 466.11986 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 8.95764 |
| Number of basis functions | 543 |
| Zero Point Vibrational Energy | 0.452865 |
| InChI | InChI=1/C24H23N2O6S/c1-5-31-20-12-16(7-9-19(20)32-15(4)23(29)30)11-18-21(27)25-24(33)26(22(18)28)17-8-6-13(2)14(3)10-17/h6-12,15H,5H2,1-4H3,(H,25,27,33)/b18-11+/t15-/m0/s1/f/h33H |
| Number of occupied orbitals | 123 |
| Energy at 0K | -1876.820149 |
| Input SMILES | CCOc1cc(ccc1O[C@H](C(=O)[O-])C)/C=C/1\C(=NC(=S)N(C1=O)c1ccc(c(c1)C)C)[O-] |
| Number of orbitals | 543 |
| Number of virtual orbitals | 420 |
| Standard InChI | InChI=1S/C24H23N2O6S/c1-5-31-20-12-16(7-9-19(20)32-15(4)23(29)30)11-18-21(27)25-24(33)26(22(18)28)17-8-6-13(2)14(3)10-17/h6-12,15H,5H2,1-4H3,(H,25,27,33)/b18-11+/t15-/m0/s1 |
| Total Energy | -1876.790376 |
| Entropy | 3.252960D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1876.789432 |
| Standard InChI Key | InChIKey=WLNTZZQRTXVEOA-LZNAANCOSA-N |
| Final Isomeric SMILES | CCO[C]1[CH][C]([CH][CH][C]1O[C@@H](C)C([O])=O)\C=C2/C(=O)[N][C](S)N([C]3[CH][CH][C](C)[C](C)[CH]3)C2=O |
| SMILES | CCO[C]1[CH][C]([CH][CH][C]1O[C@H]([C]([O])=O)C)/C=C/1\[C](=O)[N][C](S)N(C1=O)[C]1[CH][CH][C]([C]([CH]1)C)C |
| Gibbs energy | -1876.886419 |
| Thermal correction to Energy | 0.482638 |
| Thermal correction to Enthalpy | 0.483583 |
| Thermal correction to Gibbs energy | 0.386595 |
