| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc(c(c1)C)NC(=O)c2cc(n(n2)[C@H]3CCS(=O)(=O)C3)c4ccco4 |
| Molar mass | 399.12528 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.60827 |
| Number of basis functions | 466 |
| Zero Point Vibrational Energy | 0.419259 |
| InChI | InChI=1/C20H21N3O4S/c1-13-5-6-16(14(2)10-13)21-20(24)17-11-18(19-4-3-8-27-19)23(22-17)15-7-9-28(25,26)12-15/h3-6,8,10-11,15H,7,9,12H2,1-2H3,(H,21,24)/t15-/m0/s1/f/h21H |
| Number of occupied orbitals | 105 |
| Energy at 0K | -1629.397092 |
| Input SMILES | Cc1ccc(c(c1)C)NC(=O)c1nn(c(c1)c1ccco1)[C@H]1CCS(=O)(=O)C1 |
| Number of orbitals | 466 |
| Number of virtual orbitals | 361 |
| Standard InChI | InChI=1S/C20H21N3O4S/c1-13-5-6-16(14(2)10-13)21-20(24)17-11-18(19-4-3-8-27-19)23(22-17)15-7-9-28(25,26)12-15/h3-6,8,10-11,15H,7,9,12H2,1-2H3,(H,21,24)/t15-/m0/s1 |
| Total Energy | -1629.372962 |
| Entropy | 2.890626D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1629.372017 |
| Standard InChI Key | InChIKey=SUNXIWBKSRGIFZ-HNNXBMFYSA-N |
| Final Isomeric SMILES | C[C]1[CH][CH][C](NC(=O)[C]2[CH][C](N([N]2)[C@H]3CC[S](=O)(=O)C3)c4occc4)[C](C)[CH]1 |
| SMILES | C[C]1[CH][CH][C]([C]([CH]1)C)NC(=O)[C]1[CH][C]([N@@]([N]1)[C@H]1CCS(=O)(=O)C1)C1=[CH][CH]=CO1 |
| Gibbs energy | -1629.458201 |
| Thermal correction to Energy | 0.443389 |
| Thermal correction to Enthalpy | 0.444333 |
| Thermal correction to Gibbs energy | 0.35815 |
