| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCCc1c(c(n(n1)c2ccc(cc2C)C)[O-])C3=C(C(=O)N(C3=O)c4ccccc4F)N(CC)CC |
| Molar mass | 489.23019 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 8.51356 |
| Number of basis functions | 600 |
| Zero Point Vibrational Energy | 0.573946 |
| InChI | InChI=1/C28H30FN4O3/c1-6-11-20-23(27(35)33(30-20)21-15-14-17(4)16-18(21)5)24-25(31(7-2)8-3)28(36)32(26(24)34)22-13-10-9-12-19(22)29/h9-10,12-16H,6-8,11H2,1-5H3 |
| Number of occupied orbitals | 130 |
| Energy at 0K | -1619.068306 |
| Input SMILES | CCCc1nn(c(c1C1=C(N(CC)CC)C(=O)N(C1=O)c1ccccc1F)[O-])c1ccc(cc1C)C |
| Number of orbitals | 600 |
| Number of virtual orbitals | 470 |
| Standard InChI | InChI=1S/C28H30FN4O3/c1-6-11-20-23(27(35)33(30-20)21-15-14-17(4)16-18(21)5)24-25(31(7-2)8-3)28(36)32(26(24)34)22-13-10-9-12-19(22)29/h9-10,12-16H,6-8,11H2,1-5H3 |
| Total Energy | -1619.034994 |
| Entropy | 3.474862D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1619.03405 |
| Standard InChI Key | InChIKey=MBCJKYKMGAAFOE-UHFFFAOYSA-N |
| Final Isomeric SMILES | CCC[C]1[N]N([C]([O])[C]1C2=C(N(CC)CC)C(=O)N([C]3[CH][CH][CH][CH][C]3F)C2=O)[C]4[CH][CH][C](C)[CH][C]4C |
| SMILES | CCC[C]1[N][N@@]([C]([C]1C1=C(N(CC)CC)C(=O)N(C1=O)[C]1[CH][CH][CH][CH][C]1F)[O])[C]1[CH][CH][C]([CH][C]1C)C |
| Gibbs energy | -1619.137653 |
| Thermal correction to Energy | 0.607258 |
| Thermal correction to Enthalpy | 0.608202 |
| Thermal correction to Gibbs energy | 0.504599 |
