| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1cc(ccc1/C=N/NC(=O)CSc2nnc(n2c3ccc(cc3)Cl)c4ccncc4)Cl |
| Molar mass | 482.04834 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.88555 |
| Number of basis functions | 524 |
| Zero Point Vibrational Energy | 0.375791 |
| InChI | InChI=1/C22H16Cl2N6OS/c23-17-3-1-15(2-4-17)13-26-27-20(31)14-32-22-29-28-21(16-9-11-25-12-10-16)30(22)19-7-5-18(24)6-8-19/h1-13H,14H2,(H,27,31)/b26-13+/f/h27H |
| Number of occupied orbitals | 124 |
| Energy at 0K | -2560.026403 |
| Input SMILES | O=C(CSc1nnc(n1c1ccc(cc1)Cl)c1ccncc1)N/N=C/c1ccc(cc1)Cl |
| Number of orbitals | 524 |
| Number of virtual orbitals | 400 |
| Standard InChI | InChI=1S/C22H16Cl2N6OS/c23-17-3-1-15(2-4-17)13-26-27-20(31)14-32-22-29-28-21(16-9-11-25-12-10-16)30(22)19-7-5-18(24)6-8-19/h1-13H,14H2,(H,27,31)/b26-13+ |
| Total Energy | -2559.999822 |
| Entropy | 3.095053D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2559.998878 |
| Standard InChI Key | InChIKey=YTQYWLFBWWMXBQ-LGJNPRDNSA-N |
| Final Isomeric SMILES | Cl[C]1[CH][CH][C]([CH][CH]1)/C=N/NC(=O)CS[C]2[N]N=C([C]3[CH][CH][N][CH][CH]3)N2[C]4[CH][CH][C](Cl)[CH][CH]4 |
| SMILES | O=C(CS[C]1[N][N]=C(N1[C]1[CH][CH][C]([CH][CH]1)Cl)[C]1[CH][CH][N][CH][CH]1)N/N=C/[C]1[CH][CH][C]([CH][CH]1)Cl |
| Gibbs energy | -2560.091157 |
| Thermal correction to Energy | 0.402372 |
| Thermal correction to Enthalpy | 0.403316 |
| Thermal correction to Gibbs energy | 0.311038 |
