| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cn1cc(cn1)c2nc(cs2)CSc3nnc(s3)N |
| Molar mass | 310.01291 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.03467 |
| Number of basis functions | 317 |
| Zero Point Vibrational Energy | 0.222295 |
| InChI | InChI=1/C10H10N6S3/c1-16-3-6(2-12-16)8-13-7(4-17-8)5-18-10-15-14-9(11)19-10/h2-4H,5H2,1H3,(H2,11,14)/f/h11H2 |
| Number of occupied orbitals | 80 |
| Energy at 0K | -1903.433832 |
| Input SMILES | Cn1ncc(c1)c1scc(n1)CSc1nnc(s1)N |
| Number of orbitals | 317 |
| Number of virtual orbitals | 237 |
| Standard InChI | InChI=1S/C10H10N6S3/c1-16-3-6(2-12-16)8-13-7(4-17-8)5-18-10-15-14-9(11)19-10/h2-4H,5H2,1H3,(H2,11,14) |
| Total Energy | -1903.416605 |
| Entropy | 2.304176D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1903.415661 |
| Standard InChI Key | InChIKey=GRJDPWOXSHQIGD-UHFFFAOYSA-N |
| Final Isomeric SMILES | CN1[CH][C]([CH][N]1)c2scc(CSc3sc(N)nn3)n2 |
| SMILES | Nc1nnc(s1)SC[C]1=CSC(=[N]1)[C]1[CH][N][N]([CH]1)C |
| Gibbs energy | -1903.48436 |
| Thermal correction to Energy | 0.239522 |
| Thermal correction to Enthalpy | 0.240467 |
| Thermal correction to Gibbs energy | 0.171768 |
