| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1cc(c(n1c2c(c3c(s2)CCCC3)C#N)C)/C=C(/C#N)\C(=O)Nc4ccc(cc4)F |
| Molar mass | 444.14201 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.83384 |
| Number of basis functions | 526 |
| Zero Point Vibrational Energy | 0.441413 |
| InChI | InChI=1/C25H21FN4OS/c1-15-11-17(12-18(13-27)24(31)29-20-9-7-19(26)8-10-20)16(2)30(15)25-22(14-28)21-5-3-4-6-23(21)32-25/h7-12H,3-6H2,1-2H3,(H,29,31)/f/h29H |
| Number of occupied orbitals | 116 |
| Energy at 0K | -1748.092312 |
| Input SMILES | N#C/C(=C/c1cc(n(c1C)c1sc2c(c1C#N)CCCC2)C)/C(=O)Nc1ccc(cc1)F |
| Number of orbitals | 526 |
| Number of virtual orbitals | 410 |
| Standard InChI | InChI=1S/C25H21FN4OS/c1-15-11-17(12-18(13-27)24(31)29-20-9-7-19(26)8-10-20)16(2)30(15)25-22(14-28)21-5-3-4-6-23(21)32-25/h7-12H,3-6H2,1-2H3,(H,29,31) |
| Total Energy | -1748.064346 |
| Entropy | 3.148415D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1748.063402 |
| Standard InChI Key | InChIKey=XFOLMPCBGYMRLG-UHFFFAOYSA-N |
| Final Isomeric SMILES | C[C]1[C](C=C(C)N1c2sc3CCCCc3c2C#N)C=C(C#N)C(=O)N[C]4[CH][CH][C](F)[CH][CH]4 |
| SMILES | N#C/C(=[CH][C]1[CH]=C(N([C]1C)[C]1SC2=[C]([C]=1C#N)CCCC2)C)/C(=O)N[C]1[CH][CH][C]([CH][CH]1)F |
| Gibbs energy | -1748.157272 |
| Thermal correction to Energy | 0.469378 |
| Thermal correction to Enthalpy | 0.470322 |
| Thermal correction to Gibbs energy | 0.376452 |
