| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CN(C1CCCC1)S(=O)(=O)c2c(cc(cc2Cl)Cl)N |
| Molar mass | 322.03096 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.10297 |
| Number of basis functions | 329 |
| Zero Point Vibrational Energy | 0.296789 |
| InChI | InChI=1/C12H16Cl2N2O2S/c1-16(9-4-2-3-5-9)19(17,18)12-10(14)6-8(13)7-11(12)15/h6-7,9H,2-5,15H2,1H3 |
| Number of occupied orbitals | 84 |
| Energy at 0K | -2038.436811 |
| Input SMILES | Clc1cc(N)c(c(c1)Cl)S(=O)(=O)N(C1CCCC1)C |
| Number of orbitals | 329 |
| Number of virtual orbitals | 245 |
| Standard InChI | InChI=1S/C12H16Cl2N2O2S/c1-16(9-4-2-3-5-9)19(17,18)12-10(14)6-8(13)7-11(12)15/h6-7,9H,2-5,15H2,1H3 |
| Total Energy | -2038.41893 |
| Entropy | 2.242261D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2038.417986 |
| Standard InChI Key | InChIKey=NPPUEUPXSNRGRF-UHFFFAOYSA-N |
| Final Isomeric SMILES | CN(C1CCCC1)[S]([O])(=O)[C]2[C](N)[CH][C](Cl)[CH][C]2Cl |
| SMILES | Cl[C]1[CH][C]([C]([C]([CH]1)Cl)[S@]([O])(=O)N(C1CCCC1)C)N |
| Gibbs energy | -2038.484839 |
| Thermal correction to Energy | 0.314671 |
| Thermal correction to Enthalpy | 0.315615 |
| Thermal correction to Gibbs energy | 0.248761 |
