| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@@H]1C(=C(C=[NH+]1)C)C(=O)C2=C(C(=O)N([C@H]2c3ccccc3F)[C@@H]4C=C(ON4)C)[O-] |
| Molar mass | 397.14378 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 8.46703 |
| Number of basis functions | 475 |
| Zero Point Vibrational Energy | 0.412595 |
| InChI | InChI=1/C21H20FN3O4/c1-10-9-23-12(3)16(10)19(26)17-18(13-6-4-5-7-14(13)22)25(21(28)20(17)27)15-8-11(2)29-24-15/h4-9,12,15,18,23-24H,1-3H3/t12-,15-,18+/m1/s1 |
| Number of occupied orbitals | 104 |
| Energy at 0K | -1368.563511 |
| Input SMILES | CC1=C[C@H](NO1)N1C(=O)C(=C([C@@H]1c1ccccc1F)C(=O)C1=C(C)C=[NH+][C@@H]1C)[O-] |
| Number of orbitals | 475 |
| Number of virtual orbitals | 371 |
| Standard InChI | InChI=1S/C21H20FN3O4/c1-10-9-23-12(3)16(10)19(26)17-18(13-6-4-5-7-14(13)22)25(21(28)20(17)27)15-8-11(2)29-24-15/h4-9,12,15,18,23-24H,1-3H3/t12-,15-,18+/m1/s1 |
| Total Energy | -1368.538261 |
| Entropy | 2.844474D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1368.537317 |
| Standard InChI Key | InChIKey=ZGVJFYXZANKFHH-DWQUBVKVSA-N |
| Final Isomeric SMILES | C[C@H]1N[CH]C(=C1C(=O)[C]2[C@H]([C]3[CH][CH][CH][CH][C]3F)N([C@H]4NOC(=C4)C)C(=O)C2=O)C |
| SMILES | CC1=C[C@H](NO1)N1C(=O)[C]([C]([C](=O)C2=[C]([CH][NH][C@@H]2C)C)[C@@H]1[C]1[CH][CH][CH][CH][C]1F)=O |
| Gibbs energy | -1368.622125 |
| Thermal correction to Energy | 0.437845 |
| Thermal correction to Enthalpy | 0.438789 |
| Thermal correction to Gibbs energy | 0.353981 |
