| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1c(sc2c1c(ncn2)N[C@H](C)C(=O)N(C)C)C |
| Molar mass | 278.12013 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.23576 |
| Number of basis functions | 325 |
| Zero Point Vibrational Energy | 0.327114 |
| InChI | InChI=1/C13H18N4OS/c1-7-9(3)19-12-10(7)11(14-6-15-12)16-8(2)13(18)17(4)5/h6,8H,1-5H3,(H,14,15,16)/t8-/m1/s1/f/h16H |
| Number of occupied orbitals | 74 |
| Energy at 0K | -1192.638706 |
| Input SMILES | O=C([C@H](Nc1ncnc2c1c(C)c(s2)C)C)N(C)C |
| Number of orbitals | 325 |
| Number of virtual orbitals | 251 |
| Standard InChI | InChI=1S/C13H18N4OS/c1-7-9(3)19-12-10(7)11(14-6-15-12)16-8(2)13(18)17(4)5/h6,8H,1-5H3,(H,14,15,16)/t8-/m1/s1 |
| Total Energy | -1192.619665 |
| Entropy | 2.320644D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1192.618721 |
| Standard InChI Key | InChIKey=SEOFGLBDKJJXLK-MRVPVSSYSA-N |
| Final Isomeric SMILES | C[C@@H](N[C]1[N][CH][N][C]2SC(=C(C)[C]12)C)C(=O)N(C)C |
| SMILES | O=C([C@H](N[C]1[N][CH][N][C]2[C]1[C](=C(S2)C)C)C)N(C)C |
| Gibbs energy | -1192.687911 |
| Thermal correction to Energy | 0.346155 |
| Thermal correction to Enthalpy | 0.347099 |
| Thermal correction to Gibbs energy | 0.277909 |
