| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCc1c([nH+]n(c1N)[C@@H]2CCS(=O)(=O)C2)C3CCC3 |
| Molar mass | 284.14327 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 12.65482 |
| Number of basis functions | 333 |
| Zero Point Vibrational Energy | 0.379601 |
| InChI | InChI=1/C13H22N3O2S/c1-2-11-12(9-4-3-5-9)15-16(13(11)14)10-6-7-19(17,18)8-10/h9-10,15H,2-8,14H2,1H3/t10-/m1/s1 |
| Number of occupied orbitals | 76 |
| Energy at 0K | -1214.991738 |
| Input SMILES | CCc1c([nH+]n(c1N)[C@@H]1CCS(=O)(=O)C1)C1CCC1 |
| Number of orbitals | 333 |
| Number of virtual orbitals | 257 |
| Standard InChI | InChI=1S/C13H22N3O2S/c1-2-11-12(9-4-3-5-9)15-16(13(11)14)10-6-7-19(17,18)8-10/h9-10,15H,2-8,14H2,1H3/t10-/m1/s1 |
| Total Energy | -1214.973649 |
| Entropy | 2.249707D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1214.972705 |
| Standard InChI Key | InChIKey=RORJFHZQMJRGIT-SNVBAGLBSA-N |
| Final Isomeric SMILES | CC[C]1[C](N)N(N[C]1C2CCC2)[C@@H]3CC[S]([O])(=O)C3 |
| SMILES | CC[C]1[C]([N@]([NH][C]1C1CCC1)[C@@H]1CC[S@](=O)([O])C1)N |
| Gibbs energy | -1215.03978 |
| Thermal correction to Energy | 0.397689 |
| Thermal correction to Enthalpy | 0.398633 |
| Thermal correction to Gibbs energy | 0.331558 |
