| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@@H](C(=O)N[C@H](c1ccccc1)c2ccc3c(c2)[nH]cn3)NS(=O)(=O)c4ccccc4F |
| Molar mass | 452.13184 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.24065 |
| Number of basis functions | 526 |
| Zero Point Vibrational Energy | 0.444095 |
| InChI | InChI=1/C23H21FN4O3S/c1-15(28-32(30,31)21-10-6-5-9-18(21)24)23(29)27-22(16-7-3-2-4-8-16)17-11-12-19-20(13-17)26-14-25-19/h2-15,22H,1H3,(H,25,26)(H,27,29)(H,28,30,31)/t15-,22+/m0/s1/f/h26-28H |
| Number of occupied orbitals | 118 |
| Energy at 0K | -1822.04318 |
| Input SMILES | C[C@@H](C(=O)N[C@@H](c1ccc2c(c1)[nH]cn2)c1ccccc1)NS(=O)(=O)c1ccccc1F |
| Number of orbitals | 526 |
| Number of virtual orbitals | 408 |
| Standard InChI | InChI=1S/C23H21FN4O3S/c1-15(28-32(30,31)21-10-6-5-9-18(21)24)23(29)27-22(16-7-3-2-4-8-16)17-11-12-19-20(13-17)26-14-25-19/h2-15,22H,1H3,(H,25,26)(H,27,29)(H,28,30,31)/t15-,22+/m0/s1 |
| Total Energy | -1822.017177 |
| Entropy | 2.970485D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1822.016233 |
| Standard InChI Key | InChIKey=GWXOWPAWORDWLA-OYHNWAKOSA-N |
| Final Isomeric SMILES | C[C@H](N[S]([O])(=O)[C]1[CH][CH][CH][CH][C]1F)C(=O)N[C@H]([C]2[CH][CH][CH][CH][CH]2)[C]3[CH][CH][C]4N=CN[C]4[CH]3 |
| SMILES | C[C@@H](C(=O)N[C@@H]([C]1[CH][CH][C]2[C]([CH]1)NC=[N]2)[C]1[CH][CH][CH][CH][CH]1)N[S@@]([O])(=O)[C]1[CH][CH][CH][CH][C]1F |
| Gibbs energy | -1822.104798 |
| Thermal correction to Energy | 0.470098 |
| Thermal correction to Enthalpy | 0.471043 |
| Thermal correction to Gibbs energy | 0.382478 |
