| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1cc(c(cc1S(=O)(=O)N2CCCC[C@H]2CO)N)Cl |
| Molar mass | 304.06484 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.25671 |
| Number of basis functions | 327 |
| Zero Point Vibrational Energy | 0.314719 |
| InChI | InChI=1/C12H17ClN2O3S/c13-11-5-4-10(7-12(11)14)19(17,18)15-6-2-1-3-9(15)8-16/h4-5,7,9,16H,1-3,6,8,14H2/t9-/m0/s1 |
| Number of occupied orbitals | 80 |
| Energy at 0K | -1654.392174 |
| Input SMILES | OC[C@@H]1CCCCN1S(=O)(=O)c1ccc(c(c1)N)Cl |
| Number of orbitals | 327 |
| Number of virtual orbitals | 247 |
| Standard InChI | InChI=1S/C12H17ClN2O3S/c13-11-5-4-10(7-12(11)14)19(17,18)15-6-2-1-3-9(15)8-16/h4-5,7,9,16H,1-3,6,8,14H2/t9-/m0/s1 |
| Total Energy | -1654.37538 |
| Entropy | 2.123763D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1654.374436 |
| Standard InChI Key | InChIKey=XIJGGNUXKGRCHJ-VIFPVBQESA-N |
| Final Isomeric SMILES | N[C]1[CH][C]([CH][CH][C]1Cl)[S]([O])(=O)N2CCCC[C@H]2CO |
| SMILES | OC[C@@H]1CCCCN1[S@@]([O])(=O)[C]1[CH][CH][C]([C]([CH]1)N)Cl |
| Gibbs energy | -1654.437756 |
| Thermal correction to Energy | 0.331513 |
| Thermal correction to Enthalpy | 0.332458 |
| Thermal correction to Gibbs energy | 0.269138 |
