| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | COc1ccc(c(c1OC)C(=O)[O-])/C=N\N=C\2/NC(=O)[C@@H](S2)CC(=O)Nc3ccc(cc3)F |
| Molar mass | 473.09311 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.70758 |
| Number of basis functions | 535 |
| Zero Point Vibrational Energy | 0.405589 |
| InChI | InChI=1/C21H18FN4O6S/c1-31-14-8-3-11(17(20(29)30)18(14)32-2)10-23-26-21-25-19(28)15(33-21)9-16(27)24-13-6-4-12(22)5-7-13/h3-8,10,15H,9H2,1-2H3,(H,24,27)(H,25,26,28)/b23-10-/t15-/m0/s1/f/h24-25H/b23-10-,26-21+ |
| Number of occupied orbitals | 123 |
| Energy at 0K | -1969.238265 |
| Input SMILES | COc1c(OC)ccc(c1C(=O)[O-])/C=N\N=C\1/NC(=O)[C@@H](S1)CC(=O)Nc1ccc(cc1)F |
| Number of orbitals | 535 |
| Number of virtual orbitals | 412 |
| Standard InChI | InChI=1S/C21H18FN4O6S/c1-31-14-8-3-11(17(20(29)30)18(14)32-2)10-23-26-21-25-19(28)15(33-21)9-16(27)24-13-6-4-12(22)5-7-13/h3-8,10,15H,9H2,1-2H3,(H,24,27)(H,25,26,28)/b23-10-/t15-/m0/s1 |
| Total Energy | -1969.209255 |
| Entropy | 3.275231D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1969.208311 |
| Standard InChI Key | InChIKey=VQAAUOCBXGAMID-MBTNSHOVSA-N |
| Final Isomeric SMILES | CO[C]1[CH][CH][C](\C=N/N=C2\NC(=O)[C@H](CC(=O)N[C]3[CH][CH][C](F)[CH][CH]3)S2)[C]([C]([O])[O])[C]1OC |
| SMILES | CO[C]1[C]([CH][CH][C]([C]1[C]([O])[O])/C=N\N=C\1/NC(=O)[C@@H](S1)CC(=O)N[C]1[CH][CH][C]([CH][CH]1)F)OC |
| Gibbs energy | -1969.305962 |
| Thermal correction to Energy | 0.434599 |
| Thermal correction to Enthalpy | 0.435543 |
| Thermal correction to Gibbs energy | 0.337892 |
