| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1cccc(c1)[C@@H]2c3cccn3-c4ccccc4N2C(=O)CN(C5CC5)C(=O)N(C)C |
| Molar mass | 428.22123 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.47903 |
| Number of basis functions | 536 |
| Zero Point Vibrational Energy | 0.535668 |
| InChI | InChI=1/C26H28N4O2/c1-18-8-6-9-19(16-18)25-23-12-7-15-28(23)21-10-4-5-11-22(21)30(25)24(31)17-29(20-13-14-20)26(32)27(2)3/h4-12,15-16,20,25H,13-14,17H2,1-3H3/t25-/m1/s1 |
| Number of occupied orbitals | 114 |
| Energy at 0K | -1367.835138 |
| Input SMILES | Cc1cccc(c1)[C@H]1N(C(=O)CN(C(=O)N(C)C)C2CC2)c2ccccc2-n2c1ccc2 |
| Number of orbitals | 536 |
| Number of virtual orbitals | 422 |
| Standard InChI | InChI=1S/C26H28N4O2/c1-18-8-6-9-19(16-18)25-23-12-7-15-28(23)21-10-4-5-11-22(21)30(25)24(31)17-29(20-13-14-20)26(32)27(2)3/h4-12,15-16,20,25H,13-14,17H2,1-3H3/t25-/m1/s1 |
| Total Energy | -1367.807835 |
| Entropy | 3.012007D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1367.80689 |
| Standard InChI Key | InChIKey=UZZMFSUVKOKQPY-RUZDIDTESA-N |
| Final Isomeric SMILES | C[C]1[CH][CH][CH][C]([CH]1)[C@H]2N([C]3[CH][CH][CH][CH][C]3n4cccc24)C(=O)CN(C5CC5)C(=O)N(C)C |
| SMILES | C[C]1[CH][CH][CH][C]([CH]1)[C@@H]1C2=[CH][CH]=CN2[C]2[C]([CH][CH][CH][CH]2)N1C(=O)CN(C(=O)N(C)C)C1CC1 |
| Gibbs energy | -1367.896693 |
| Thermal correction to Energy | 0.562971 |
| Thermal correction to Enthalpy | 0.563915 |
| Thermal correction to Gibbs energy | 0.474113 |
