| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc(c(c1)S(=O)(=O)NC(C)(C)CON)OC |
| Molar mass | 288.11438 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.75931 |
| Number of basis functions | 329 |
| Zero Point Vibrational Energy | 0.347599 |
| InChI | InChI=1/C12H20N2O4S/c1-9-5-6-10(17-4)11(7-9)19(15,16)14-12(2,3)8-18-13/h5-7H,8,13H2,1-4H3,(H,14,15,16)/f/h14H |
| Number of occupied orbitals | 77 |
| Energy at 0K | -1271.411648 |
| Input SMILES | NOCC(NS(=O)(=O)c1cc(C)ccc1OC)(C)C |
| Number of orbitals | 329 |
| Number of virtual orbitals | 252 |
| Standard InChI | InChI=1S/C12H20N2O4S/c1-9-5-6-10(17-4)11(7-9)19(15,16)14-12(2,3)8-18-13/h5-7H,8,13H2,1-4H3,(H,14,15,16) |
| Total Energy | -1271.391375 |
| Entropy | 2.398155D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1271.39043 |
| Standard InChI Key | InChIKey=IRGZFSJTRAYSNS-UHFFFAOYSA-N |
| Final Isomeric SMILES | CO[C]1[CH][CH][C](C)[CH][C]1[S]([O])(=O)NC(C)(C)CON |
| SMILES | NOCC(N[S@@]([O])(=O)[C]1[CH][C]([CH][CH][C]1OC)C)(C)C |
| Gibbs energy | -1271.461931 |
| Thermal correction to Energy | 0.367873 |
| Thermal correction to Enthalpy | 0.368817 |
| Thermal correction to Gibbs energy | 0.297316 |
