| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1cc(ccc1N2C(=O)[C@]3(Cc4cc(ccc4N5[C@@H]3COCC5)[N+](=O)[O-])C(=O)N=C2[O-])F |
| Molar mass | 439.10539 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.0918 |
| Number of basis functions | 512 |
| Zero Point Vibrational Energy | 0.385826 |
| InChI | InChI=1/C21H16FN4O6/c22-13-1-3-14(4-2-13)25-19(28)21(18(27)23-20(25)29)10-12-9-15(26(30)31)5-6-16(12)24-7-8-32-11-17(21)24/h1-6,9,17H,7-8,10-11H2/t17-,21+/m1/s1 |
| Number of occupied orbitals | 114 |
| Energy at 0K | -1570.536876 |
| Input SMILES | Fc1ccc(cc1)N1C(=NC(=O)[C@]2(C1=O)Cc1cc(ccc1N1[C@@H]2COCC1)[N+](=O)[O-])[O-] |
| Number of orbitals | 512 |
| Number of virtual orbitals | 398 |
| Standard InChI | InChI=1S/C21H16FN4O6/c22-13-1-3-14(4-2-13)25-19(28)21(18(27)23-20(25)29)10-12-9-15(26(30)31)5-6-16(12)24-7-8-32-11-17(21)24/h1-6,9,17H,7-8,10-11H2/t17-,21+/m1/s1 |
| Total Energy | -1570.513328 |
| Entropy | 2.691430D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1570.512383 |
| Standard InChI Key | InChIKey=UWMCCECKHVKTRI-UTKZUKDTSA-N |
| Final Isomeric SMILES | [O]N([O])[C]1[CH][CH][C]2[C]([CH]1)C[C@]3([C@H]4COCCN24)C(=O)[N]C(=O)N([C]5[CH][CH][C](F)[CH][CH]5)C3=O |
| SMILES | O=C1N([C](=O)[N][C](=O)[C@]21C[C]1[CH][C]([CH][CH][C]1[N@@]1[C@@H]2COCC1)[N]([O])[O])[C]1[CH][CH][C]([CH][CH]1)F |
| Gibbs energy | -1570.592628 |
| Thermal correction to Energy | 0.409374 |
| Thermal correction to Enthalpy | 0.410318 |
| Thermal correction to Gibbs energy | 0.330074 |
