| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc(cc1C)Nc2c(nc3ccccc3n2)[N-]S(=O)(=O)c4cccs4 |
| Molar mass | 409.07929 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.76582 |
| Number of basis functions | 462 |
| Zero Point Vibrational Energy | 0.364371 |
| InChI | InChI=1/C20H17N4O2S2/c1-13-9-10-15(12-14(13)2)21-19-20(23-17-7-4-3-6-16(17)22-19)24-28(25,26)18-8-5-11-27-18/h3-12H,1-2H3,(H,21,22)/f/h21H |
| Number of occupied orbitals | 107 |
| Energy at 0K | -1929.421828 |
| Input SMILES | Cc1ccc(cc1C)Nc1nc2ccccc2nc1[N-]S(=O)(=O)c1cccs1 |
| Number of orbitals | 462 |
| Number of virtual orbitals | 355 |
| Standard InChI | InChI=1S/C20H17N4O2S2/c1-13-9-10-15(12-14(13)2)21-19-20(23-17-7-4-3-6-16(17)22-19)24-28(25,26)18-8-5-11-27-18/h3-12H,1-2H3,(H,21,22) |
| Total Energy | -1929.398999 |
| Entropy | 2.678082D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1929.398054 |
| Standard InChI Key | InChIKey=VMLYZWHFOKSGHH-UHFFFAOYSA-N |
| Final Isomeric SMILES | C[C]1[CH][CH][C]([CH][C]1C)N[C]2[N][C]3[CH][CH][CH][CH][C]3[N][C]2[N][S](=O)(=O)c4sccc4 |
| SMILES | C[C]1[CH][C]([CH][CH][C]1C)N[C]1[N][C]2[CH][CH][CH][CH][C]2[N][C]1[N][S](=O)(=O)C1=[CH][CH]=[CH]S1 |
| Gibbs energy | -1929.477901 |
| Thermal correction to Energy | 0.3872 |
| Thermal correction to Enthalpy | 0.388144 |
| Thermal correction to Gibbs energy | 0.308297 |
