| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCc1ccc(cc1S(=O)(=O)[N-]c2cc(no2)C)N |
| Molar mass | 280.07559 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.53453 |
| Number of basis functions | 317 |
| Zero Point Vibrational Energy | 0.273452 |
| InChI | InChI=1/C12H14N3O3S/c1-3-9-4-5-10(13)7-11(9)19(16,17)15-12-6-8(2)14-18-12/h4-7H,3,13H2,1-2H3 |
| Number of occupied orbitals | 74 |
| Energy at 0K | -1247.646873 |
| Input SMILES | CCc1ccc(cc1S(=O)(=O)[N-]c1onc(c1)C)N |
| Number of orbitals | 317 |
| Number of virtual orbitals | 243 |
| Standard InChI | InChI=1S/C12H14N3O3S/c1-3-9-4-5-10(13)7-11(9)19(16,17)15-12-6-8(2)14-18-12/h4-7H,3,13H2,1-2H3 |
| Total Energy | -1247.629647 |
| Entropy | 2.169177D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1247.628703 |
| Standard InChI Key | InChIKey=OKUWFWYXVGMIMB-UHFFFAOYSA-N |
| Final Isomeric SMILES | CC[C]1[CH][CH][C](N)[CH][C]1[S]([O])([O])[N][C]2[CH][C](C)[N]O2 |
| SMILES | CC[C]1[CH][CH][C]([CH][C]1[S]([N][C]1[CH][C]([N]O1)C)([O])[O])N |
| Gibbs energy | -1247.693377 |
| Thermal correction to Energy | 0.290678 |
| Thermal correction to Enthalpy | 0.291622 |
| Thermal correction to Gibbs energy | 0.226949 |
