| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCOc1cc(ccc1OC(=O)C[C@@H]2C(=O)NC(=O)S2)/C=C\3/C(=O)NC(=S)S3 |
| Molar mass | 438.0014 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.61615 |
| Number of basis functions | 460 |
| Zero Point Vibrational Energy | 0.322565 |
| InChI | InChI=1/C17H14N2O6S3/c1-2-24-10-5-8(6-11-15(22)19-17(26)28-11)3-4-9(10)25-13(20)7-12-14(21)18-16(23)27-12/h3-6,12H,2,7H2,1H3,(H,18,21,23)(H,19,22,26)/b11-6-/t12-/m1/s1/f/h18-19H |
| Number of occupied orbitals | 113 |
| Energy at 0K | -2402.259706 |
| Input SMILES | CCOc1cc(ccc1OC(=O)C[C@H]1SC(=O)NC1=O)/C=C/1\SC(=S)NC1=O |
| Number of orbitals | 460 |
| Number of virtual orbitals | 347 |
| Standard InChI | InChI=1S/C17H14N2O6S3/c1-2-24-10-5-8(6-11-15(22)19-17(26)28-11)3-4-9(10)25-13(20)7-12-14(21)18-16(23)27-12/h3-6,12H,2,7H2,1H3,(H,18,21,23)(H,19,22,26)/b11-6-/t12-/m1/s1 |
| Total Energy | -2402.234782 |
| Entropy | 2.928962D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2402.233837 |
| Standard InChI Key | InChIKey=UQBQIXRUYBQQKJ-HUMZTAOYSA-N |
| Final Isomeric SMILES | CCO[C]1[CH][C]([CH][CH][C]1OC(=O)C[C@H]2SC(=O)NC2=O)\C=C3/SC(=S)NC3=O |
| SMILES | CCO[C]1[CH][C]([CH][CH][C]1OC(=O)C[C@H]1SC(=O)NC1=O)/C=C/1\SC(=S)NC1=O |
| Gibbs energy | -2402.321164 |
| Thermal correction to Energy | 0.347489 |
| Thermal correction to Enthalpy | 0.348433 |
| Thermal correction to Gibbs energy | 0.261106 |
