| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | COc1ccc(cc1OC)/C=C\2/C(=O)N(C(=S)S2)CC(=O)NCCCC(=O)[O-] |
| Molar mass | 423.06846 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 7.73042 |
| Number of basis functions | 466 |
| Zero Point Vibrational Energy | 0.385158 |
| InChI | InChI=1/C18H19N2O6S2/c1-25-12-6-5-11(8-13(12)26-2)9-14-17(24)20(18(27)28-14)10-15(21)19-7-3-4-16(22)23/h5-6,8-9H,3-4,7,10H2,1-2H3,(H,19,21)/b14-9-/f/h19H |
| Number of occupied orbitals | 111 |
| Energy at 0K | -2045.435578 |
| Input SMILES | COc1cc(ccc1OC)/C=C/1\SC(=S)N(C1=O)CC(=O)NCCCC(=O)[O-] |
| Number of orbitals | 466 |
| Number of virtual orbitals | 355 |
| Standard InChI | InChI=1S/C18H19N2O6S2/c1-25-12-6-5-11(8-13(12)26-2)9-14-17(24)20(18(27)28-14)10-15(21)19-7-3-4-16(22)23/h5-6,8-9H,3-4,7,10H2,1-2H3,(H,19,21)/b14-9- |
| Total Energy | -2045.408567 |
| Entropy | 3.125809D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2045.407623 |
| Standard InChI Key | InChIKey=PHIJLXHBVOHXMT-ZROIWOOFSA-N |
| Final Isomeric SMILES | CO[C]1[CH][CH][C]([CH][C]1OC)\C=C2/SC(=S)N(CC(=O)NCCC[C]([O])[O])C2=O |
| SMILES | CO[C]1[CH][C]([CH][CH][C]1OC)/C=C/1\S[C]([N](C1=O)C[C]([NH]CCC[C]([O])[O])=O)=S |
| Gibbs energy | -2045.500819 |
| Thermal correction to Energy | 0.412169 |
| Thermal correction to Enthalpy | 0.413113 |
| Thermal correction to Gibbs energy | 0.319917 |
