| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@@H](c1cccs1)n2c(nnc2[S-])c3ccncc3 |
| Molar mass | 287.04252 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 8.66186 |
| Number of basis functions | 315 |
| Zero Point Vibrational Energy | 0.239945 |
| InChI | InChI=1/C13H12N4S2/c1-9(11-3-2-8-19-11)17-12(15-16-13(17)18)10-4-6-14-7-5-10/h2-9H,1H3,(H,16,18)/t9-/m0/s1/f/h18H |
| Number of occupied orbitals | 75 |
| Energy at 0K | -1511.265643 |
| Input SMILES | [S-]c1nnc(n1[C@H](c1cccs1)C)c1ccncc1 |
| Number of orbitals | 315 |
| Number of virtual orbitals | 240 |
| Standard InChI | InChI=1S/C13H12N4S2/c1-9(11-3-2-8-19-11)17-12(15-16-13(17)18)10-4-6-14-7-5-10/h2-9H,1H3,(H,16,18)/t9-/m0/s1 |
| Total Energy | -1511.250535 |
| Entropy | 2.044508D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1511.249591 |
| Standard InChI Key | InChIKey=ASFBLMSRWMEVNI-VIFPVBQESA-N |
| Final Isomeric SMILES | C[C@H](N1[C](S)[N][N][C]1[C]2[CH][CH][N][CH][CH]2)c3sccc3 |
| SMILES | C[C@H](N1[C](S)[N][N][C]1[C]1[CH][CH][N][CH][CH]1)[C]1=[CH][CH]=CS1 |
| Gibbs energy | -1511.310548 |
| Thermal correction to Energy | 0.255052 |
| Thermal correction to Enthalpy | 0.255996 |
| Thermal correction to Gibbs energy | 0.195039 |
