| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1cc(oc1)[C@@H]2CC(=NN2C(=O)CSc3nnnn3c4ccc(cc4)O)c5ccc(cc5)Cl |
| Molar mass | 480.07714 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.72936 |
| Number of basis functions | 537 |
| Zero Point Vibrational Energy | 0.39717 |
| InChI | InChI=1/C22H17ClN6O3S/c23-15-5-3-14(4-6-15)18-12-19(20-2-1-11-32-20)29(25-18)21(31)13-33-22-24-26-27-28(22)16-7-9-17(30)10-8-16/h1-11,19,30H,12-13H2/t19-/m0/s1 |
| Number of occupied orbitals | 124 |
| Energy at 0K | -2250.774065 |
| Input SMILES | Oc1ccc(cc1)n1nnnc1SCC(=O)N1N=C(C[C@H]1c1ccco1)c1ccc(cc1)Cl |
| Number of orbitals | 537 |
| Number of virtual orbitals | 413 |
| Standard InChI | InChI=1S/C22H17ClN6O3S/c23-15-5-3-14(4-6-15)18-12-19(20-2-1-11-32-20)29(25-18)21(31)13-33-22-24-26-27-28(22)16-7-9-17(30)10-8-16/h1-11,19,30H,12-13H2/t19-/m0/s1 |
| Total Energy | -2250.74738 |
| Entropy | 3.109643D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2250.746436 |
| Standard InChI Key | InChIKey=ZFUJQUWUCFKAIA-IBGZPJMESA-N |
| Final Isomeric SMILES | O[C]1[CH][CH][C]([CH][CH]1)N2[N][N][N][C]2SCC(=O)N3N=C(C[C@H]3c4occc4)[C]5[CH][CH][C](Cl)[CH][CH]5 |
| SMILES | O[C]1[CH][CH][C]([CH][CH]1)[N@]1[N][N][N][C]1SCC(=O)N1N=C(C[C@H]1C1=[CH][CH]=CO1)[C]1[CH][CH][C]([CH][CH]1)Cl |
| Gibbs energy | -2250.83915 |
| Thermal correction to Energy | 0.423855 |
| Thermal correction to Enthalpy | 0.424799 |
| Thermal correction to Gibbs energy | 0.332085 |
