| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc(cc1)[C@H]2c3cccn3CC[NH+]2CC(=O)NC(c4ccccc4)c5ccccc5 |
| Molar mass | 436.23889 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.37046 |
| Number of basis functions | 555 |
| Zero Point Vibrational Energy | 0.573851 |
| InChI | InChI=1/C29H30N3O/c1-22-14-16-25(17-15-22)29-26-13-8-18-31(26)19-20-32(29)21-27(33)30-28(23-9-4-2-5-10-23)24-11-6-3-7-12-24/h2-18,28-29,32H,19-21H2,1H3,(H,30,33)/t29-/m0/s1/f/h30H |
| Number of occupied orbitals | 116 |
| Energy at 0K | -1353.108909 |
| Input SMILES | Cc1ccc(cc1)[C@@H]1[NH+](CCn2c1ccc2)CC(=O)NC(c1ccccc1)c1ccccc1 |
| Number of orbitals | 555 |
| Number of virtual orbitals | 439 |
| Standard InChI | InChI=1S/C29H30N3O/c1-22-14-16-25(17-15-22)29-26-13-8-18-31(26)19-20-32(29)21-27(33)30-28(23-9-4-2-5-10-23)24-11-6-3-7-12-24/h2-18,28-29,32H,19-21H2,1H3,(H,30,33)/t29-/m0/s1 |
| Total Energy | -1353.082047 |
| Entropy | 3.077578D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1353.081103 |
| Standard InChI Key | InChIKey=VJAOGTDULAOVHX-LJAQVGFWSA-N |
| Final Isomeric SMILES | C[C]1[CH][CH][C]([CH][CH]1)[C@@H]2[NH](CCn3cccc23)CC(=O)NC([C]4[CH][CH][CH][CH][CH]4)[C]5[CH][CH][CH][CH][CH]5 |
| SMILES | O=[C]([NH]C([C]1[CH][CH][CH][CH][CH]1)[C]1[CH][CH][CH][CH][CH]1)C[NH]1CCN2C(=[CH][CH]=C2)[C@@H]1[C]1[CH][CH][C]([CH][CH]1)C |
| Gibbs energy | -1353.172861 |
| Thermal correction to Energy | 0.600712 |
| Thermal correction to Enthalpy | 0.601656 |
| Thermal correction to Gibbs energy | 0.509899 |
