| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc(cc1)S(=O)(=O)N(C)c2ccc(cc2)OS(=O)(=O)c3ccc(c(c3)C(=O)[O-])C |
| Molar mass | 474.06812 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.8197 |
| Number of basis functions | 528 |
| Zero Point Vibrational Energy | 0.419549 |
| InChI | InChI=1/C22H20NO7S2/c1-15-4-11-19(12-5-15)31(26,27)23(3)17-7-9-18(10-8-17)30-32(28,29)20-13-6-16(2)21(14-20)22(24)25/h4-14H,1-3H3 |
| Number of occupied orbitals | 124 |
| Energy at 0K | -2217.750032 |
| Input SMILES | Cc1ccc(cc1)S(=O)(=O)N(c1ccc(cc1)OS(=O)(=O)c1ccc(c(c1)C(=O)[O-])C)C |
| Number of orbitals | 528 |
| Number of virtual orbitals | 404 |
| Standard InChI | InChI=1S/C22H20NO7S2/c1-15-4-11-19(12-5-15)31(26,27)23(3)17-7-9-18(10-8-17)30-32(28,29)20-13-6-16(2)21(14-20)22(24)25/h4-14H,1-3H3 |
| Total Energy | -2217.722198 |
| Entropy | 3.091028D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2217.721253 |
| Standard InChI Key | InChIKey=ANFXDIOUJIGJFP-UHFFFAOYSA-N |
| Final Isomeric SMILES | C[C]1[CH][CH][C]([CH][CH]1)[S](=O)(=O)N(C)[C]2[CH][CH][C]([CH][CH]2)O[S](=O)(=O)[C]3[CH][CH][C](C)[C]([CH]3)[C]([O])[O] |
| SMILES | C[C]1[CH][CH][C]([CH][CH]1)S(=O)(=O)N([C]1[CH][CH][C]([CH][CH]1)OS(=O)(=O)[C]1[CH][CH][C]([C]([CH]1)[C]([O])[O])C)C |
| Gibbs energy | -2217.813412 |
| Thermal correction to Energy | 0.447383 |
| Thermal correction to Enthalpy | 0.448327 |
| Thermal correction to Gibbs energy | 0.356168 |
