| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC(C)(C)c1ccc(cc1)c2nnc(n2N)SCc3[nH]c4ccsc4c(=O)n3 |
| Molar mass | 412.114 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.98624 |
| Number of basis functions | 468 |
| Zero Point Vibrational Energy | 0.404318 |
| InChI | InChI=1/C19H20N6OS2/c1-19(2,3)12-6-4-11(5-7-12)16-23-24-18(25(16)20)28-10-14-21-13-8-9-27-15(13)17(26)22-14/h4-9H,10,20H2,1-3H3,(H,21,22,26)/f/h21H |
| Number of occupied orbitals | 108 |
| Energy at 0K | -1927.266584 |
| Input SMILES | Nn1c(nnc1c1ccc(cc1)C(C)(C)C)SCc1nc(=O)c2c([nH]1)ccs2 |
| Number of orbitals | 468 |
| Number of virtual orbitals | 360 |
| Standard InChI | InChI=1S/C19H20N6OS2/c1-19(2,3)12-6-4-11(5-7-12)16-23-24-18(25(16)20)28-10-14-21-13-8-9-27-15(13)17(26)22-14/h4-9H,10,20H2,1-3H3,(H,21,22,26) |
| Total Energy | -1927.242129 |
| Entropy | 2.800335D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1927.241185 |
| Standard InChI Key | InChIKey=RMWQWJZSCYHQHA-UHFFFAOYSA-N |
| Final Isomeric SMILES | CC(C)(C)[C]1[CH][CH][C]([CH][CH]1)C2=N[N][C](SCC3=NC(=O)[C]4SC=C[C]4N3)N2N |
| SMILES | NN1[C]([N][N]=C1[C]1[CH][CH][C]([CH][CH]1)C(C)(C)C)SCC1=NC(=O)[C]2[C]([CH]=[CH]S2)N1 |
| Gibbs energy | -1927.324677 |
| Thermal correction to Energy | 0.428773 |
| Thermal correction to Enthalpy | 0.429717 |
| Thermal correction to Gibbs energy | 0.346224 |
