| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCn1c(c(c(n1)C)CC[N-]/C(=N/C(=O)c2ccc(c(c2)F)C)/Nc3cccc(c3)Cl)C |
| Molar mass | 454.18099 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.30325 |
| Number of basis functions | 536 |
| Zero Point Vibrational Energy | 0.498563 |
| InChI | InChI=1/C24H26ClFN5O/c1-5-31-17(4)21(16(3)30-31)11-12-27-24(28-20-8-6-7-19(25)14-20)29-23(32)18-10-9-15(2)22(26)13-18/h6-10,13-14H,5,11-12H2,1-4H3,(H,27,28,29)/f/h28H |
| Number of occupied orbitals | 120 |
| Energy at 0K | -1829.529941 |
| Input SMILES | CCn1nc(c(c1C)CC[N-]/C(=N/C(=O)c1ccc(c(c1)F)C)/Nc1cccc(c1)Cl)C |
| Number of orbitals | 536 |
| Number of virtual orbitals | 416 |
| Standard InChI | InChI=1S/C24H26ClFN5O/c1-5-31-17(4)21(16(3)30-31)11-12-27-24(28-20-8-6-7-19(25)14-20)29-23(32)18-10-9-15(2)22(26)13-18/h6-10,13-14H,5,11-12H2,1-4H3,(H,27,28,29) |
| Total Energy | -1829.499905 |
| Entropy | 3.301493D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1829.498961 |
| Standard InChI Key | InChIKey=APUSSQQSJISYAP-UHFFFAOYSA-N |
| Final Isomeric SMILES | CCN1[N][C](C)[C](CCN=C([N][C]([O])[C]2[CH][CH][C](C)[C](F)[CH]2)N[C]3[CH][CH][CH][C](Cl)[CH]3)[C]1C |
| SMILES | CC[N]1[N][C]([C]([C]1C)CC/N=[C]([N][C]([O])[C]1[CH][CH][C]([C]([CH]1)F)C)\N[C]1[CH][CH][CH][C]([CH]1)Cl)C |
| Gibbs energy | -1829.597395 |
| Thermal correction to Energy | 0.5286 |
| Thermal correction to Enthalpy | 0.529544 |
| Thermal correction to Gibbs energy | 0.431109 |
