| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc(cc1NC(=O)[C@@H]2CC(=O)NC3=NC(=NC(=O)[C@H]23)SCc4ccc(cc4)F)Cl |
| Molar mass | 472.07722 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.90976 |
| Number of basis functions | 524 |
| Zero Point Vibrational Energy | 0.403095 |
| InChI | InChI=1/C22H18ClFN4O3S/c1-11-2-5-13(23)8-16(11)25-20(30)15-9-17(29)26-19-18(15)21(31)28-22(27-19)32-10-12-3-6-14(24)7-4-12/h2-8,15,18H,9-10H2,1H3,(H,25,30)(H,26,27,28,29,31)/t15-,18-/m1/s1/f/h25-26H |
| Number of occupied orbitals | 122 |
| Energy at 0K | -2242.063759 |
| Input SMILES | O=C1NC2=NC(=NC(=O)[C@@H]2[C@@H](C1)C(=O)Nc1cc(Cl)ccc1C)SCc1ccc(cc1)F |
| Number of orbitals | 524 |
| Number of virtual orbitals | 402 |
| Standard InChI | InChI=1S/C22H18ClFN4O3S/c1-11-2-5-13(23)8-16(11)25-20(30)15-9-17(29)26-19-18(15)21(31)28-22(27-19)32-10-12-3-6-14(24)7-4-12/h2-8,15,18H,9-10H2,1H3,(H,25,30)(H,26,27,28,29,31)/t15-,18-/m1/s1 |
| Total Energy | -2242.037513 |
| Entropy | 3.002952D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2242.036569 |
| Standard InChI Key | InChIKey=JUHSRJAPWIYLOU-CRAIPNDOSA-N |
| Final Isomeric SMILES | C[C]1[CH][CH][C](Cl)[CH][C]1NC(=O)[C@@H]2CC(=O)NC3=N[C]([N]C(=O)[C@H]23)SC[C]4[CH][CH][C](F)[CH][CH]4 |
| SMILES | O=C1NC2=N[C](SC[C]3[CH][CH][C]([CH][CH]3)F)[N][C](=O)[C@@H]2[C@@H](C1)C(=O)N[C]1[CH][C]([CH][CH][C]1C)Cl |
| Gibbs energy | -2242.126102 |
| Thermal correction to Energy | 0.429341 |
| Thermal correction to Enthalpy | 0.430285 |
| Thermal correction to Gibbs energy | 0.340752 |
