| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc(c(c1)c2nnc(n2N)SCC(=O)NC34CC5CC(C3)CC(C5)C4)F |
| Molar mass | 401.16856 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.17807 |
| Number of basis functions | 472 |
| Zero Point Vibrational Energy | 0.462909 |
| InChI | InChI=1/C20H24FN5OS/c21-16-4-2-1-3-15(16)18-24-25-19(26(18)22)28-11-17(27)23-20-8-12-5-13(9-20)7-14(6-12)10-20/h1-4,12-14H,5-11,22H2,(H,23,27)/t12-,13+,14-,20-/f/h23H |
| Number of occupied orbitals | 106 |
| Energy at 0K | -1614.920202 |
| Input SMILES | O=C(NC12CC3CC(C2)CC(C1)C3)CSc1nnc(n1N)c1ccccc1F |
| Number of orbitals | 472 |
| Number of virtual orbitals | 366 |
| Standard InChI | InChI=1S/C20H24FN5OS/c21-16-4-2-1-3-15(16)18-24-25-19(26(18)22)28-11-17(27)23-20-8-12-5-13(9-20)7-14(6-12)10-20/h1-4,12-14H,5-11,22H2,(H,23,27)/t12-,13+,14-,20- |
| Total Energy | -1614.897897 |
| Entropy | 2.623746D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1614.896953 |
| Standard InChI Key | InChIKey=MTVYCYMWOGDFFX-OYEQCZOJSA-N |
| Final Isomeric SMILES | NN1[C]([N]N=C1[C]2[CH][CH][CH][CH][C]2F)SCC(=O)NC34CC5CC(CC(C5)C3)C4 |
| SMILES | O=C(N[C@]12C[C@H]3C[C@@H](C2)C[C@@H](C1)C3)CS[C]1[N][N]=C(N1N)[C]1[CH][CH][CH][CH][C]1F |
| Gibbs energy | -1614.97518 |
| Thermal correction to Energy | 0.485215 |
| Thermal correction to Enthalpy | 0.486159 |
| Thermal correction to Gibbs energy | 0.407932 |
