| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cn1cc(cn1)c2nc(cs2)C(=O)NNC(=O)c3nnc(o3)c4ccccc4 |
| Molar mass | 395.08006 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.6344 |
| Number of basis functions | 450 |
| Zero Point Vibrational Energy | 0.320708 |
| InChI | InChI=1/C17H13N7O3S/c1-24-8-11(7-18-24)17-19-12(9-28-17)13(25)20-21-14(26)16-23-22-15(27-16)10-5-3-2-4-6-10/h2-9H,1H3,(H,20,25)(H,21,26)/f/h20-21H |
| Number of occupied orbitals | 102 |
| Energy at 0K | -1654.199661 |
| Input SMILES | Cn1ncc(c1)c1scc(n1)C(=O)NNC(=O)c1nnc(o1)c1ccccc1 |
| Number of orbitals | 450 |
| Number of virtual orbitals | 348 |
| Standard InChI | InChI=1S/C17H13N7O3S/c1-24-8-11(7-18-24)17-19-12(9-28-17)13(25)20-21-14(26)16-23-22-15(27-16)10-5-3-2-4-6-10/h2-9H,1H3,(H,20,25)(H,21,26) |
| Total Energy | -1654.17737 |
| Entropy | 2.705115D-04 |
| Number of imaginary frequencies | 1 |
| Enthalpy | -1654.176425 |
| Standard InChI Key | InChIKey=HXSCMPPUVXMCLT-UHFFFAOYSA-N |
| Final Isomeric SMILES | CN1[CH][C]([CH][N]1)c2scc(n2)C(=O)NNC(=O)c3oc(nn3)[C]4[CH][CH][CH][CH][CH]4 |
| SMILES | C[N]1[N][CH][C]([CH]1)c1scc(n1)C(=O)NNC(=O)C1=[N][N]=C(O1)[C]1[CH][CH][CH][CH][CH]1 |
| Gibbs energy | -1654.257078 |
| Thermal correction to Energy | 0.343 |
| Thermal correction to Enthalpy | 0.343944 |
| Thermal correction to Gibbs energy | 0.263292 |
