| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc(cc1)c2cccc3c2N[C@@H]([C@@H]4[C@@H]3C=CC4)c5ccc(cc5)C(=O)[O-] |
| Molar mass | 366.1494 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.42596 |
| Number of basis functions | 460 |
| Zero Point Vibrational Energy | 0.414876 |
| InChI | InChI=1/C25H20NO2/c27-25(28)18-14-12-17(13-15-18)23-21-10-5-9-20(21)22-11-4-8-19(24(22)26-23)16-6-2-1-3-7-16/h1-9,11-15,20-21,23,26H,10H2/t20-,21-,23+/m0/s1 |
| Number of occupied orbitals | 97 |
| Energy at 0K | -1162.148619 |
| Input SMILES | [O-]C(=O)c1ccc(cc1)[C@H]1Nc2c([C@@H]3[C@@H]1CC=C3)cccc2c1ccccc1 |
| Number of orbitals | 460 |
| Number of virtual orbitals | 363 |
| Standard InChI | InChI=1S/C25H20NO2/c27-25(28)18-14-12-17(13-15-18)23-21-10-5-9-20(21)22-11-4-8-19(24(22)26-23)16-6-2-1-3-7-16/h1-9,11-15,20-21,23,26H,10H2/t20-,21-,23+/m0/s1 |
| Total Energy | -1162.128142 |
| Entropy | 2.474895D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1162.127198 |
| Standard InChI Key | InChIKey=GNAQFSOTVPGPOD-QNWVGRARSA-N |
| Final Isomeric SMILES | O=[C](=O)[C]1[CH][CH][C]([CH][CH]1)[C@H]2N[C]3[C]([CH][CH][CH][C]3[C@H]4C=CC[C@H]24)[C]5[CH][CH][CH][CH][CH]5 |
| SMILES | O=[C](=O)[C]1[CH][CH][C]([CH][CH]1)[C@H]1N[C]2[C]([CH][CH][CH][C]2[C]2[CH][CH][CH][CH][CH]2)[C@@H]2[C@@H]1CC=C2 |
| Gibbs energy | -1162.200987 |
| Thermal correction to Energy | 0.435353 |
| Thermal correction to Enthalpy | 0.436297 |
| Thermal correction to Gibbs energy | 0.362508 |
