| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccccc1NC(=O)c2cnn3c2N=C(C[C@@H]3c4ccc(cc4)F)C(=O)[O-] |
| Molar mass | 391.12064 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.23658 |
| Number of basis functions | 467 |
| Zero Point Vibrational Energy | 0.36566 |
| InChI | InChI=1/C21H16FN4O3/c1-12-4-2-3-5-16(12)25-20(27)15-11-23-26-18(13-6-8-14(22)9-7-13)10-17(21(28)29)24-19(15)26/h2-9,11,18H,10H2,1H3,(H,25,27)/t18-/m1/s1/f/h25H |
| Number of occupied orbitals | 102 |
| Energy at 0K | -1346.044141 |
| Input SMILES | Fc1ccc(cc1)[C@H]1CC(=Nc2n1ncc2C(=O)Nc1ccccc1C)C(=O)[O-] |
| Number of orbitals | 467 |
| Number of virtual orbitals | 365 |
| Standard InChI | InChI=1S/C21H16FN4O3/c1-12-4-2-3-5-16(12)25-20(27)15-11-23-26-18(13-6-8-14(22)9-7-13)10-17(21(28)29)24-19(15)26/h2-9,11,18H,10H2,1H3,(H,25,27)/t18-/m1/s1 |
| Total Energy | -1346.02134 |
| Entropy | 2.718464D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1346.020396 |
| Standard InChI Key | InChIKey=GVWYOZMXZFIYBO-GOSISDBHSA-N |
| Final Isomeric SMILES | C[C]1[CH][CH][CH][CH][C]1NC(=O)[C]2[CH][N]N3[C]2N=C(C[C@@H]3[C]4[CH][CH][C](F)[CH][CH]4)C([O])=O |
| SMILES | O=[C]([O])C1=N[C]2[C]([CH][N][N@@]2[C@H](C1)[C]1[CH][CH][C]([CH][CH]1)F)C(=O)N[C]1[CH][CH][CH][CH][C]1C |
| Gibbs energy | -1346.101447 |
| Thermal correction to Energy | 0.388461 |
| Thermal correction to Enthalpy | 0.389405 |
| Thermal correction to Gibbs energy | 0.308354 |
