| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc(cc1)NC(=O)Cn2cc(c3c2cccc3)/C=C/4\C(=O)N=C(N(C4=O)c5cccc(c5)F)[O-] |
| Molar mass | 481.13121 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.13208 |
| Number of basis functions | 576 |
| Zero Point Vibrational Energy | 0.434225 |
| InChI | InChI=1/C27H18FN4O4/c28-18-7-6-10-20(14-18)32-26(35)22(25(34)30-27(32)36)13-17-15-31(23-12-5-4-11-21(17)23)16-24(33)29-19-8-2-1-3-9-19/h1-15H,16H2,(H,29,33)/b22-13+/f/h29H |
| Number of occupied orbitals | 125 |
| Energy at 0K | -1649.291352 |
| Input SMILES | Fc1cccc(c1)N1C(=NC(=O)/C(=C\c2cn(c3c2cccc3)CC(=O)Nc2ccccc2)/C1=O)[O-] |
| Number of orbitals | 576 |
| Number of virtual orbitals | 451 |
| Standard InChI | InChI=1S/C27H18FN4O4/c28-18-7-6-10-20(14-18)32-26(35)22(25(34)30-27(32)36)13-17-15-31(23-12-5-4-11-21(17)23)16-24(33)29-19-8-2-1-3-9-19/h1-15H,16H2,(H,29,33)/b22-13+ |
| Total Energy | -1649.26444 |
| Entropy | 3.040684D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1649.263496 |
| Standard InChI Key | InChIKey=KHHVMKQPNSLPEL-LPYMAVHISA-N |
| Final Isomeric SMILES | [O][C]\1[N]C(=O)N([C]2[CH][CH][CH][C](F)[CH]2)C(=O)C1=C/C3=CN(CC(=O)N[C]4[CH][CH][CH][CH][CH]4)[C]5[CH][CH][CH][CH][C]35 |
| SMILES | O=C(CN1C=[C]([C]2[C]1[CH][CH][CH][CH]2)/C=C/1\[C]([O])[N][C](=O)N(C1=O)[C]1[CH][CH][CH][C]([CH]1)F)N[C]1[CH][CH][CH][CH][CH]1 |
| Gibbs energy | -1649.354154 |
| Thermal correction to Energy | 0.461137 |
| Thermal correction to Enthalpy | 0.462081 |
| Thermal correction to Gibbs energy | 0.371423 |
