| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1nc([nH]n1)SC[C@]2(CC2(Cl)Cl)C |
| Molar mass | 251.00507 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 13.42599 |
| Number of basis functions | 244 |
| Zero Point Vibrational Energy | 0.203615 |
| InChI | InChI=1/C8H11Cl2N3S/c1-5-11-6(13-12-5)14-4-7(2)3-8(7,9)10/h3-4H2,1-2H3,(H,11,12,13)/t7-/m1/s1/f/h13H |
| Number of occupied orbitals | 65 |
| Energy at 0K | -1788.915064 |
| Input SMILES | C[C@]1(CSc2[nH]nc(n2)C)CC1(Cl)Cl |
| Number of orbitals | 244 |
| Number of virtual orbitals | 179 |
| Standard InChI | InChI=1S/C8H11Cl2N3S/c1-5-11-6(13-12-5)14-4-7(2)3-8(7,9)10/h3-4H2,1-2H3,(H,11,12,13)/t7-/m1/s1 |
| Total Energy | -1788.90088 |
| Entropy | 1.995371D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1788.899936 |
| Standard InChI Key | InChIKey=FIQBPOJZSXHNMK-SSDOTTSWSA-N |
| Final Isomeric SMILES | C[C]1[N]N[C]([N]1)SC[C@@]2(C)CC2(Cl)Cl |
| SMILES | C[C@]1(CS[C]2[NH][N][C]([N]2)C)CC1(Cl)Cl |
| Gibbs energy | -1788.959428 |
| Thermal correction to Energy | 0.217799 |
| Thermal correction to Enthalpy | 0.218743 |
| Thermal correction to Gibbs energy | 0.15925 |
