| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc(cc1)SCC2=C3[C@@H](C(=C(O[C@@H]3N=N2)N)C#N)c4ccccc4Cl |
| Molar mass | 408.08116 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.928 |
| Number of basis functions | 462 |
| Zero Point Vibrational Energy | 0.367124 |
| InChI | InChI=1/C21H17ClN4OS/c1-12-6-8-13(9-7-12)28-11-17-19-18(14-4-2-3-5-16(14)22)15(10-23)20(24)27-21(19)26-25-17/h2-9,18,21H,11,24H2,1H3/t18-,21+/m1/s1 |
| Number of occupied orbitals | 106 |
| Energy at 0K | -1954.333974 |
| Input SMILES | N#CC1=C(N)O[C@H]2C(=C(N=N2)CSc2ccc(cc2)C)[C@@H]1c1ccccc1Cl |
| Number of orbitals | 462 |
| Number of virtual orbitals | 356 |
| Standard InChI | InChI=1S/C21H17ClN4OS/c1-12-6-8-13(9-7-12)28-11-17-19-18(14-4-2-3-5-16(14)22)15(10-23)20(24)27-21(19)26-25-17/h2-9,18,21H,11,24H2,1H3/t18-,21+/m1/s1 |
| Total Energy | -1954.310149 |
| Entropy | 2.842663D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1954.309205 |
| Standard InChI Key | InChIKey=KZHFTJHIIJQOOG-NQIIRXRSSA-N |
| Final Isomeric SMILES | C[C]1[CH][CH][C]([CH][CH]1)SCC2=C3[C@H](OC(=C(C#N)[C@H]3[C]4[CH][CH][CH][CH][C]4Cl)N)N=N2 |
| SMILES | N#CC1=C(N)O[C@H]2C(=C(N=N2)CS[C]2[CH][CH][C]([CH][CH]2)C)[C@@H]1[C]1[CH][CH][CH][CH][C]1Cl |
| Gibbs energy | -1954.393959 |
| Thermal correction to Energy | 0.390949 |
| Thermal correction to Enthalpy | 0.391893 |
| Thermal correction to Gibbs energy | 0.307139 |
