| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1cc(c(cc1Cl)S[C@H]2CC[NH2+]C2)Cl |
| Molar mass | 248.00675 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.60202 |
| Number of basis functions | 246 |
| Zero Point Vibrational Energy | 0.224249 |
| InChI | InChI=1/C10H12Cl2NS/c11-7-1-2-9(12)10(5-7)14-8-3-4-13-6-8/h1-2,5,8H,3-4,6,13H2/t8-/m0/s1 |
| Number of occupied orbitals | 64 |
| Energy at 0K | -1756.151545 |
| Input SMILES | Clc1ccc(c(c1)S[C@@H]1C[NH2+]CC1)Cl |
| Number of orbitals | 246 |
| Number of virtual orbitals | 182 |
| Standard InChI | InChI=1S/C10H12Cl2NS/c11-7-1-2-9(12)10(5-7)14-8-3-4-13-6-8/h1-2,5,8H,3-4,6,13H2/t8-/m0/s1 |
| Total Energy | -1756.139075 |
| Entropy | 1.821533D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1756.138131 |
| Standard InChI Key | InChIKey=XEBQJPVDRCWPKE-QMMMGPOBSA-N |
| Final Isomeric SMILES | Cl[C]1[CH][CH][C](Cl)[C]([CH]1)S[C@H]2CC[NH2]C2 |
| SMILES | Cl[C]1[CH][CH][C]([C]([CH]1)S[C@@H]1C[NH2]CC1)Cl |
| Gibbs energy | -1756.19244 |
| Thermal correction to Energy | 0.236719 |
| Thermal correction to Enthalpy | 0.237663 |
| Thermal correction to Gibbs energy | 0.183354 |
