| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1c(c(n(n1)c2ccc(cc2)F)Cl)/C=C/C(=O)O[C@@H](C)c3[nH]c(=O)c4ccccc4n3 |
| Molar mass | 452.10515 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.47684 |
| Number of basis functions | 520 |
| Zero Point Vibrational Energy | 0.405433 |
| InChI | InChI=1/C23H18ClFN4O3/c1-13-17(21(24)29(28-13)16-9-7-15(25)8-10-16)11-12-20(30)32-14(2)22-26-19-6-4-3-5-18(19)23(31)27-22/h3-12,14H,1-2H3,(H,26,27,31)/b12-11+/t14-/m0/s1/f/h27H |
| Number of occupied orbitals | 117 |
| Energy at 0K | -1882.38109 |
| Input SMILES | O=C(O[C@H](c1nc2ccccc2c(=O)[nH]1)C)/C=C/c1c(C)nn(c1Cl)c1ccc(cc1)F |
| Number of orbitals | 520 |
| Number of virtual orbitals | 403 |
| Standard InChI | InChI=1S/C23H18ClFN4O3/c1-13-17(21(24)29(28-13)16-9-7-15(25)8-10-16)11-12-20(30)32-14(2)22-26-19-6-4-3-5-18(19)23(31)27-22/h3-12,14H,1-2H3,(H,26,27,31)/b12-11+/t14-/m0/s1 |
| Total Energy | -1882.354801 |
| Entropy | 3.014087D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1882.353857 |
| Standard InChI Key | InChIKey=RMKPHDVCYYJKRV-GETOMWPZSA-N |
| Final Isomeric SMILES | C[C]1[N]N([C]2[CH][CH][C](F)[CH][CH]2)[C](Cl)[C]1/C=C/C(=O)O[C@@H](C)C3=N[C]4[CH][CH][CH][CH][C]4C(=O)N3 |
| SMILES | O=C(O[C@H](C1=N[C]2[C]([CH][CH][CH][CH]2)C(=O)N1)C)/C=C/[C]1[C]([N][N@@]([C]1Cl)[C]1[CH][CH][C]([CH][CH]1)F)C |
| Gibbs energy | -1882.443722 |
| Thermal correction to Energy | 0.431723 |
| Thermal correction to Enthalpy | 0.432667 |
| Thermal correction to Gibbs energy | 0.342802 |
