| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1c(cccc1S(=O)(=O)N)NCc2c[nH]c([nH+]2)C |
| Molar mass | 281.10722 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.83712 |
| Number of basis functions | 323 |
| Zero Point Vibrational Energy | 0.317453 |
| InChI | InChI=1/C12H17N4O2S/c1-8-11(4-3-5-12(8)19(13,17)18)15-7-10-6-14-9(2)16-10/h3-6,14-16H,7H2,1-2H3,(H2,13,17,18)/f/h13H2 |
| Number of occupied orbitals | 74 |
| Energy at 0K | -1228.762398 |
| Input SMILES | Cc1c(cccc1S(=O)(=O)N)NCc1c[nH]c([nH+]1)C |
| Number of orbitals | 323 |
| Number of virtual orbitals | 249 |
| Standard InChI | InChI=1S/C12H17N4O2S/c1-8-11(4-3-5-12(8)19(13,17)18)15-7-10-6-14-9(2)16-10/h3-6,14-16H,7H2,1-2H3,(H2,13,17,18) |
| Total Energy | -1228.744663 |
| Entropy | 2.247761D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1228.743719 |
| Standard InChI Key | InChIKey=ORZLWNHLECJUDW-UHFFFAOYSA-N |
| Final Isomeric SMILES | C[C]1NC=C(CN[C]2[CH][CH][CH][C]([C]2C)[S](N)(=O)=O)N1 |
| SMILES | NS(=O)(=O)[C]1[CH][CH][CH][C]([C]1C)NCC1=C[NH][C]([NH]1)C |
| Gibbs energy | -1228.810736 |
| Thermal correction to Energy | 0.335188 |
| Thermal correction to Enthalpy | 0.336132 |
| Thermal correction to Gibbs energy | 0.269114 |
