| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc(c(c1)Cn2cc(c3c2cccc3)/C=C\4/C(=[NH2+])N5C(=NC4=O)SC(=N5)c6ccccc6Cl)F |
| Molar mass | 514.09046 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 8.6254 |
| Number of basis functions | 584 |
| Zero Point Vibrational Energy | 0.431837 |
| InChI | InChI=1/C27H23ClFN5OS/c28-21-10-4-2-9-19(21)26-32-34-24(30)20(25(35)31-27(34)36-26)13-17-15-33(23-12-6-3-8-18(17)23)14-16-7-1-5-11-22(16)29/h1-12,17,20,24H,13-15,30H2/t17-,20+,24-/m1/s1 |
| Number of occupied orbitals | 132 |
| Energy at 0K | -2335.830039 |
| Input SMILES | Fc1ccccc1Cn1cc(c2c1cccc2)/C=C/1\C(=O)N=c2n(C1=[NH2+])nc(s2)c1ccccc1Cl |
| Number of orbitals | 584 |
| Number of virtual orbitals | 452 |
| Standard InChI | InChI=1S/C27H23ClFN5OS/c28-21-10-4-2-9-19(21)26-32-34-24(30)20(25(35)31-27(34)36-26)13-17-15-33(23-12-6-3-8-18(17)23)14-16-7-1-5-11-22(16)29/h1-12,17,20,24H,13-15,30H2/t17-,20+,24-/m1/s1 |
| Total Energy | -2335.802853 |
| Entropy | 3.042495D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2335.801909 |
| Standard InChI Key | InChIKey=UWNJGZIWUFZSHI-VWQFJMCTSA-N |
| Final Isomeric SMILES | N[C@H]1[C@H](C[C@@H]2CN(Cc3ccccc3F)c4ccccc24)C(=O)N=C5SC(=NN15)c6ccccc6Cl |
| SMILES | Fc1ccccc1CN1C[C@H](c2c1cccc2)C[C@@H]1C(=O)N=c2n([C@H]1N)nc(s2)c1ccccc1Cl |
| Gibbs energy | -2335.892621 |
| Thermal correction to Energy | 0.459023 |
| Thermal correction to Enthalpy | 0.459967 |
| Thermal correction to Gibbs energy | 0.369255 |
