| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCN(CC)c1ccc(cc1)/C=N/Nc2[nH]nc(n2)SCC(=O)Nc3cccc(c3C)F |
| Molar mass | 455.19036 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.29317 |
| Number of basis functions | 536 |
| Zero Point Vibrational Energy | 0.501427 |
| InChI | InChI=1/C22H26FN7OS/c1-4-30(5-2)17-11-9-16(10-12-17)13-24-27-21-26-22(29-28-21)32-14-20(31)25-19-8-6-7-18(23)15(19)3/h6-13H,4-5,14H2,1-3H3,(H,25,31)(H2,26,27,28,29)/b24-13+/f/h25,27-28H |
| Number of occupied orbitals | 120 |
| Energy at 0K | -1800.640401 |
| Input SMILES | CCN(c1ccc(cc1)/C=N/Nc1[nH]nc(n1)SCC(=O)Nc1cccc(c1C)F)CC |
| Number of orbitals | 536 |
| Number of virtual orbitals | 416 |
| Standard InChI | InChI=1S/C22H26FN7OS/c1-4-30(5-2)17-11-9-16(10-12-17)13-24-27-21-26-22(29-28-21)32-14-20(31)25-19-8-6-7-18(23)15(19)3/h6-13H,4-5,14H2,1-3H3,(H,25,31)(H2,26,27,28,29)/b24-13+ |
| Total Energy | -1800.610253 |
| Entropy | 3.363642D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1800.609309 |
| Standard InChI Key | InChIKey=IBQURWZUTZWJAZ-ZMOGYAJESA-N |
| Final Isomeric SMILES | CCN(CC)[C]1[CH][CH][C]([CH][CH]1)\C=N\N[C]2[N][C]([N]N2)SCC(=O)N[C]3[CH][CH][CH][C](F)[C]3C |
| SMILES | CCN([C]1[CH][CH][C]([CH][CH]1)/C=N/N[C]1[N][C]([N]N1)SCC(=O)N[C]1[CH][CH][CH][C]([C]1C)F)CC |
| Gibbs energy | -1800.709596 |
| Thermal correction to Energy | 0.531576 |
| Thermal correction to Enthalpy | 0.53252 |
| Thermal correction to Gibbs energy | 0.432233 |
