| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@@H]1CCc2c(sc(n2)NC(=O)c3ccnc(c3)n4ccnc4)C1 |
| Molar mass | 339.11538 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.5582 |
| Number of basis functions | 398 |
| Zero Point Vibrational Energy | 0.349602 |
| InChI | InChI=1/C17H17N5OS/c1-11-2-3-13-14(8-11)24-17(20-13)21-16(23)12-4-5-19-15(9-12)22-7-6-18-10-22/h4-7,9-11H,2-3,8H2,1H3,(H,20,21,23)/t11-/m1/s1/f/h21H |
| Number of occupied orbitals | 89 |
| Energy at 0K | -1397.943016 |
| Input SMILES | C[C@@H]1CCc2c(C1)sc(n2)NC(=O)c1ccnc(c1)n1cncc1 |
| Number of orbitals | 398 |
| Number of virtual orbitals | 309 |
| Standard InChI | InChI=1S/C17H17N5OS/c1-11-2-3-13-14(8-11)24-17(20-13)21-16(23)12-4-5-19-15(9-12)22-7-6-18-10-22/h4-7,9-11H,2-3,8H2,1H3,(H,20,21,23)/t11-/m1/s1 |
| Total Energy | -1397.923653 |
| Entropy | 2.451115D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1397.922709 |
| Standard InChI Key | InChIKey=HRUXKFAQNGZADM-LLVKDONJSA-N |
| Final Isomeric SMILES | C[C@@H]1CCc2nc(NC(=O)[C]3[CH][CH][N][C]([CH]3)n4ccnc4)sc2C1 |
| SMILES | C[C@@H]1CCc2c(C1)sc(n2)NC(=O)[C]1[CH][CH][N][C]([CH]1)N1C=[N][CH]=C1 |
| Gibbs energy | -1397.995789 |
| Thermal correction to Energy | 0.368965 |
| Thermal correction to Enthalpy | 0.369909 |
| Thermal correction to Gibbs energy | 0.296829 |
