| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C/N=C(\[C@]\1(CCCC/C1=C\C=N\OCc2ccc(cc2)F)c3cccnc3)/[S-] |
| Molar mass | 396.15459 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 8.839 |
| Number of basis functions | 470 |
| Zero Point Vibrational Energy | 0.442749 |
| InChI | InChI=1/C22H24FN3OS/c1-24-21(28)22(19-6-4-13-25-15-19)12-3-2-5-18(22)11-14-26-27-16-17-7-9-20(23)10-8-17/h4,6-11,13-15H,2-3,5,12,16H2,1H3,(H,24,28)/b18-11+,26-14+/t22-/m0/s1/f/h28H/b18-11+,24-21?,26-14+ |
| Number of occupied orbitals | 105 |
| Energy at 0K | -1581.14182 |
| Input SMILES | C/N=C(\[C@]1(CCCC/C/1=C\C=N\OCc1ccc(cc1)F)c1cccnc1)/[S-] |
| Number of orbitals | 470 |
| Number of virtual orbitals | 365 |
| Standard InChI | InChI=1S/C22H24FN3OS/c1-24-21(28)22(19-6-4-13-25-15-19)12-3-2-5-18(22)11-14-26-27-16-17-7-9-20(23)10-8-17/h4,6-11,13-15H,2-3,5,12,16H2,1H3,(H,24,28)/b18-11+,26-14+/t22-/m0/s1 |
| Total Energy | -1581.117575 |
| Entropy | 2.804930D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1581.116631 |
| Standard InChI Key | InChIKey=ZUXRGZZTGUJCBX-URLODHEFSA-N |
| Final Isomeric SMILES | CN=C(S)[C@]\1(CCCCC1=C\C=N\OC[C]2[CH][CH][C](F)[CH][CH]2)[C]3[CH][CH][CH][N][CH]3 |
| SMILES | C/N=[C](S)/[C@]1(CCCC/C/1=C\C=N\OC[C]1[CH][CH][C]([CH][CH]1)F)[C]1[CH][CH][CH][N][CH]1 |
| Gibbs energy | -1581.20026 |
| Thermal correction to Energy | 0.466993 |
| Thermal correction to Enthalpy | 0.467938 |
| Thermal correction to Gibbs energy | 0.384309 |
