| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc(cc1)/C=N/Nc2[nH]nc(n2)SCC(=O)Nc3ccccc3Oc4ccccc4 |
| Molar mass | 458.1525 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.80882 |
| Number of basis functions | 543 |
| Zero Point Vibrational Energy | 0.460896 |
| InChI | InChI=1/C24H22N6O2S/c1-17-11-13-18(14-12-17)15-25-28-23-27-24(30-29-23)33-16-22(31)26-20-9-5-6-10-21(20)32-19-7-3-2-4-8-19/h2-15H,16H2,1H3,(H,26,31)(H2,27,28,29,30)/b25-15+/f/h26,28-29H |
| Number of occupied orbitals | 120 |
| Energy at 0K | -1795.077914 |
| Input SMILES | O=C(Nc1ccccc1Oc1ccccc1)CSc1n[nH]c(n1)N/N=C/c1ccc(cc1)C |
| Number of orbitals | 543 |
| Number of virtual orbitals | 423 |
| Standard InChI | InChI=1S/C24H22N6O2S/c1-17-11-13-18(14-12-17)15-25-28-23-27-24(30-29-23)33-16-22(31)26-20-9-5-6-10-21(20)32-19-7-3-2-4-8-19/h2-15H,16H2,1H3,(H,26,31)(H2,27,28,29,30)/b25-15+ |
| Total Energy | -1795.049508 |
| Entropy | 3.292034D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1795.048564 |
| Standard InChI Key | InChIKey=DKAOSHYGLLVYIB-MFKUBSTISA-N |
| Final Isomeric SMILES | C[C]1[CH][CH][C]([CH][CH]1)/C=N/N[C]2[N][C]([N]N2)SCC(=O)N[C]3[CH][CH][CH][CH][C]3O[C]4[CH][CH][CH][CH][CH]4 |
| SMILES | O=C(N[C]1[CH][CH][CH][CH][C]1O[C]1[CH][CH][CH][CH][CH]1)CS[C]1[N]N[C]([N]1)N/N=C/[C]1[CH][CH][C]([CH][CH]1)C |
| Gibbs energy | -1795.146716 |
| Thermal correction to Energy | 0.489302 |
| Thermal correction to Enthalpy | 0.490246 |
| Thermal correction to Gibbs energy | 0.392094 |
