| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc(cc1)[C@H](CNC(=O)c2ccc(cc2)C(C)(C)C)N3CC[NH+](CC3)C |
| Molar mass | 394.28584 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.69808 |
| Number of basis functions | 507 |
| Zero Point Vibrational Energy | 0.620535 |
| InChI | InChI=1/C25H36N3O/c1-19-6-8-20(9-7-19)23(28-16-14-27(5)15-17-28)18-26-24(29)21-10-12-22(13-11-21)25(2,3)4/h6-13,23,27H,14-18H2,1-5H3,(H,26,29)/t23-/m0/s1/f/h26H |
| Number of occupied orbitals | 107 |
| Energy at 0K | -1205.084751 |
| Input SMILES | C[NH+]1CCN(CC1)[C@H](c1ccc(cc1)C)CNC(=O)c1ccc(cc1)C(C)(C)C |
| Number of orbitals | 507 |
| Number of virtual orbitals | 400 |
| Standard InChI | InChI=1S/C25H36N3O/c1-19-6-8-20(9-7-19)23(28-16-14-27(5)15-17-28)18-26-24(29)21-10-12-22(13-11-21)25(2,3)4/h6-13,23,27H,14-18H2,1-5H3,(H,26,29)/t23-/m0/s1 |
| Total Energy | -1205.05751 |
| Entropy | 2.993124D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1205.056566 |
| Standard InChI Key | InChIKey=ZPVSCBXRKAFXSG-QHCPKHFHSA-N |
| Final Isomeric SMILES | C[C]1[CH][CH][C]([CH][CH]1)[C@H](CNC(=O)[C]2[CH][CH][C]([CH][CH]2)C(C)(C)C)N3CC[NH](C)CC3 |
| SMILES | C[NH]1CCN(CC1)[C@H]([C]1[CH][CH][C]([CH][CH]1)C)CNC(=O)[C]1[CH][CH][C]([CH][CH]1)C(C)(C)C |
| Gibbs energy | -1205.145806 |
| Thermal correction to Energy | 0.647775 |
| Thermal correction to Enthalpy | 0.64872 |
| Thermal correction to Gibbs energy | 0.559479 |
