| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCc1ccc(cc1)N(c2nc(cs2)CSc3nnc(n3N)c4ccc(cc4)C)C(=O)C |
| Molar mass | 464.1453 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.19358 |
| Number of basis functions | 536 |
| Zero Point Vibrational Energy | 0.475296 |
| InChI | InChI=1/C23H24N6OS2/c1-4-17-7-11-20(12-8-17)28(16(3)30)22-25-19(13-31-22)14-32-23-27-26-21(29(23)24)18-9-5-15(2)6-10-18/h5-13H,4,14,24H2,1-3H3 |
| Number of occupied orbitals | 122 |
| Energy at 0K | -2081.011701 |
| Input SMILES | CCc1ccc(cc1)N(c1scc(n1)CSc1nnc(n1N)c1ccc(cc1)C)C(=O)C |
| Number of orbitals | 536 |
| Number of virtual orbitals | 414 |
| Standard InChI | InChI=1S/C23H24N6OS2/c1-4-17-7-11-20(12-8-17)28(16(3)30)22-25-19(13-31-22)14-32-23-27-26-21(29(23)24)18-9-5-15(2)6-10-18/h5-13H,4,14,24H2,1-3H3 |
| Total Energy | -2080.982425 |
| Entropy | 3.307463D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2080.981481 |
| Standard InChI Key | InChIKey=OBAFXSMXMADAHZ-UHFFFAOYSA-N |
| Final Isomeric SMILES | CC[C]1[CH][CH][C]([CH][CH]1)N(C(C)=O)c2scc(CS[C]3[N][N][C]([C]4[CH][CH][C](C)[CH][CH]4)N3N)n2 |
| SMILES | CC[C]1[CH][CH][C]([CH][CH]1)N([C]1SC=[C]([N]=1)CS[C]1[N][N][C](N1N)[C]1[CH][CH][C]([CH][CH]1)C)C(=O)C |
| Gibbs energy | -2081.080093 |
| Thermal correction to Energy | 0.504571 |
| Thermal correction to Enthalpy | 0.505516 |
| Thermal correction to Gibbs energy | 0.406904 |
