| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc(o1)/C=C/C(=O)Nc2ccc3c(c2)c(cc([nH+]3)N4CCC(CC4)C)C |
| Molar mass | 390.21815 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 8.24634 |
| Number of basis functions | 491 |
| Zero Point Vibrational Energy | 0.519696 |
| InChI | InChI=1/C24H28N3O2/c1-16-10-12-27(13-11-16)23-14-17(2)21-15-19(5-8-22(21)26-23)25-24(28)9-7-20-6-4-18(3)29-20/h4-9,14-16,26H,10-13H2,1-3H3,(H,25,28)/f/h25H |
| Number of occupied orbitals | 104 |
| Energy at 0K | -1237.54729 |
| Input SMILES | CC1CCN(CC1)c1cc(C)c2c([nH+]1)ccc(c2)NC(=O)/C=C/c1ccc(o1)C |
| Number of orbitals | 491 |
| Number of virtual orbitals | 387 |
| Standard InChI | InChI=1S/C24H28N3O2/c1-16-10-12-27(13-11-16)23-14-17(2)21-15-19(5-8-22(21)26-23)25-24(28)9-7-20-6-4-18(3)29-20/h4-9,14-16,26H,10-13H2,1-3H3,(H,25,28) |
| Total Energy | -1237.521954 |
| Entropy | 2.850478D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1237.52101 |
| Standard InChI Key | InChIKey=HCKJQOJJEJHRCQ-UHFFFAOYSA-N |
| Final Isomeric SMILES | C[C@@H]1CCN(CC1)[C]2N[C]3[CH][CH][C]([CH][C]3C(=C2)C)NC(=O)C=Cc4oc(C)cc4 |
| SMILES | C[C@@H]1CC[N@@]([C]2[CH]=[C]([C]3[C]([CH][CH][C]([CH]3)NC(=O)/C=[CH][C]3=[CH][CH]=C(O3)C)[NH]2)C)CC1 |
| Gibbs energy | -1237.605997 |
| Thermal correction to Energy | 0.545032 |
| Thermal correction to Enthalpy | 0.545976 |
| Thermal correction to Gibbs energy | 0.460989 |
