| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCc1ccc(cc1)n2c(nnc2SCC(=O)Nc3nc(cs3)c4ccc(cc4)C)c5ccncc5 |
| Molar mass | 512.1453 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.28092 |
| Number of basis functions | 596 |
| Zero Point Vibrational Energy | 0.501351 |
| InChI | InChI=1/C27H28N6OS2/c1-3-19-6-10-22(11-7-19)33-25(21-12-14-28-15-13-21)31-32-27(33)36-17-24(34)30-26-29-23(16-35-26)20-8-4-18(2)5-9-20/h4-16,25,27,31-32H,3,17H2,1-2H3,(H,29,30,34)/t25-,27+/m0/s1/f/h30H |
| Number of occupied orbitals | 134 |
| Energy at 0K | -2232.50761 |
| Input SMILES | CCc1ccc(cc1)n1c(SCC(=O)Nc2scc(n2)c2ccc(cc2)C)nnc1c1ccncc1 |
| Number of orbitals | 596 |
| Number of virtual orbitals | 462 |
| Standard InChI | InChI=1S/C27H28N6OS2/c1-3-19-6-10-22(11-7-19)33-25(21-12-14-28-15-13-21)31-32-27(33)36-17-24(34)30-26-29-23(16-35-26)20-8-4-18(2)5-9-20/h4-16,25,27,31-32H,3,17H2,1-2H3,(H,29,30,34)/t25-,27+/m0/s1 |
| Total Energy | -2232.476717 |
| Entropy | 3.491632D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2232.475773 |
| Standard InChI Key | InChIKey=SNQNPEXCCXZMLH-AHKZPQOWSA-N |
| Final Isomeric SMILES | CCc1ccc(cc1)N2[C@@H](NN[C@@H]2c3ccncc3)SCC(=O)Nc4scc(n4)c5ccc(C)cc5 |
| SMILES | CCc1ccc(cc1)N1[C@H](SCC(=O)Nc2scc(n2)c2ccc(cc2)C)NN[C@@H]1c1ccncc1 |
| Gibbs energy | -2232.579876 |
| Thermal correction to Energy | 0.532244 |
| Thermal correction to Enthalpy | 0.533189 |
| Thermal correction to Gibbs energy | 0.429086 |
