| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCCCc1ccc(cc1)S(=O)(=O)c2cnc(nc2[O-])SCC(=O)Nc3ccc(cc3)Cl |
| Molar mass | 490.0662 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.35031 |
| Number of basis functions | 534 |
| Zero Point Vibrational Energy | 0.431845 |
| InChI | InChI=1/C22H21ClN3O4S2/c1-2-3-4-15-5-11-18(12-6-15)32(29,30)19-13-24-22(26-21(19)28)31-14-20(27)25-17-9-7-16(23)8-10-17/h5-13H,2-4,14H2,1H3,(H,25,27)/f/h25H |
| Number of occupied orbitals | 128 |
| Energy at 0K | -2562.227964 |
| Input SMILES | CCCCc1ccc(cc1)S(=O)(=O)c1cnc(nc1[O-])SCC(=O)Nc1ccc(cc1)Cl |
| Number of orbitals | 534 |
| Number of virtual orbitals | 406 |
| Standard InChI | InChI=1S/C22H21ClN3O4S2/c1-2-3-4-15-5-11-18(12-6-15)32(29,30)19-13-24-22(26-21(19)28)31-14-20(27)25-17-9-7-16(23)8-10-17/h5-13H,2-4,14H2,1H3,(H,25,27) |
| Total Energy | -2562.199058 |
| Entropy | 3.277511D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2562.198114 |
| Standard InChI Key | InChIKey=AIORFHPAQPHVDH-UHFFFAOYSA-N |
| Final Isomeric SMILES | CCCC[C]1[CH][CH][C]([CH][CH]1)[S]([O])(=O)[C]2[CH][N][C]([N]C2=O)SCC(=O)N[C]3[CH][CH][C](Cl)[CH][CH]3 |
| SMILES | CCCC[C]1[CH][CH][C]([CH][CH]1)[S@@]([O])(=O)[C]1[CH][N][C]([N][C]1=O)SCC(=O)N[C]1[CH][CH][C]([CH][CH]1)Cl |
| Gibbs energy | -2562.295833 |
| Thermal correction to Energy | 0.460751 |
| Thermal correction to Enthalpy | 0.461695 |
| Thermal correction to Gibbs energy | 0.363976 |
