| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC(C)(C)c1nnc(s1)NC(=O)CSC2=NC(=O)C3=C4CCCC[C@@H]4SC3=N2 |
| Molar mass | 435.08574 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.17017 |
| Number of basis functions | 474 |
| Zero Point Vibrational Energy | 0.410888 |
| InChI | InChI=1/C18H21N5O2S3/c1-18(2,3)15-22-23-17(28-15)19-11(24)8-26-16-20-13(25)12-9-6-4-5-7-10(9)27-14(12)21-16/h10H,4-8H2,1-3H3,(H,19,23,24)/t10-/m0/s1/f/h19H |
| Number of occupied orbitals | 114 |
| Energy at 0K | -2307.951539 |
| Input SMILES | O=C(Nc1nnc(s1)C(C)(C)C)CSC1=NC(=O)C2=C3[C@@H](SC2=N1)CCCC3 |
| Number of orbitals | 474 |
| Number of virtual orbitals | 360 |
| Standard InChI | InChI=1S/C18H21N5O2S3/c1-18(2,3)15-22-23-17(28-15)19-11(24)8-26-16-20-13(25)12-9-6-4-5-7-10(9)27-14(12)21-16/h10H,4-8H2,1-3H3,(H,19,23,24)/t10-/m0/s1 |
| Total Energy | -2307.926121 |
| Entropy | 2.907329D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2307.925177 |
| Standard InChI Key | InChIKey=STYMESCTJOSGIS-JTQLQIEISA-N |
| Final Isomeric SMILES | CC(C)(C)c1sc(NC(=O)CS[C]2[N]C(=O)C3=C4CCCC[C@@H]4SC3=N2)nn1 |
| SMILES | O=C(N[C]1=NN=C(S1)C(C)(C)C)CS[C]1[N]C(=O)C2=C3[C@@H](SC2=N1)CCCC3 |
| Gibbs energy | -2308.011859 |
| Thermal correction to Energy | 0.436305 |
| Thermal correction to Enthalpy | 0.437249 |
| Thermal correction to Gibbs energy | 0.350567 |
