| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCn1c2ccccc2c3c1ccc(c3)/C=N/Nc4nc(cs4)c5ccccc5 |
| Molar mass | 396.14087 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.9231 |
| Number of basis functions | 479 |
| Zero Point Vibrational Energy | 0.417119 |
| InChI | InChI=1/C24H20N4S/c1-2-28-22-11-7-6-10-19(22)20-14-17(12-13-23(20)28)15-25-27-24-26-21(16-29-24)18-8-4-3-5-9-18/h3-16H,2H2,1H3,(H,26,27)/b25-15+/f/h27H |
| Number of occupied orbitals | 104 |
| Energy at 0K | -1535.365492 |
| Input SMILES | CCn1c2ccc(cc2c2c1cccc2)/C=N/Nc1scc(n1)c1ccccc1 |
| Number of orbitals | 479 |
| Number of virtual orbitals | 375 |
| Standard InChI | InChI=1S/C24H20N4S/c1-2-28-22-11-7-6-10-19(22)20-14-17(12-13-23(20)28)15-25-27-24-26-21(16-29-24)18-8-4-3-5-9-18/h3-16H,2H2,1H3,(H,26,27)/b25-15+ |
| Total Energy | -1535.342831 |
| Entropy | 2.677008D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1535.341887 |
| Standard InChI Key | InChIKey=VRLSXXQLDXTTLG-MFKUBSTISA-N |
| Final Isomeric SMILES | CCN1[C]2[CH][CH][CH][CH][C]2[C]3[CH][C]([CH][CH][C]13)\C=N\N[C]4[N]C(=CS4)[C]5[CH][CH][CH][CH][CH]5 |
| SMILES | CCN1[C]2[CH][CH][C]([CH][C]2[C]2[C]1[CH][CH][CH][CH]2)/C=N/N[C]1SC=[C]([N]1)[C]1[CH][CH][CH][CH][CH]1 |
| Gibbs energy | -1535.421702 |
| Thermal correction to Energy | 0.43978 |
| Thermal correction to Enthalpy | 0.440725 |
| Thermal correction to Gibbs energy | 0.360909 |
