| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCN(CC)c1ccc(cc1)[C@@H]2[C@@H]3CC=C[C@@H]3c4ccc5ccccc5c4N2 |
| Molar mass | 368.22525 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.13834 |
| Number of basis functions | 476 |
| Zero Point Vibrational Energy | 0.516693 |
| InChI | InChI=1/C26H28N2/c1-3-28(4-2)20-15-12-19(13-16-20)25-23-11-7-10-22(23)24-17-14-18-8-5-6-9-21(18)26(24)27-25/h5-10,12-17,22-23,25,27H,3-4,11H2,1-2H3/t22-,23+,25+/m0/s1 |
| Number of occupied orbitals | 99 |
| Energy at 0K | -1109.250127 |
| Input SMILES | CCN(c1ccc(cc1)[C@H]1Nc2c([C@@H]3[C@H]1CC=C3)ccc1c2cccc1)CC |
| Number of orbitals | 476 |
| Number of virtual orbitals | 377 |
| Standard InChI | InChI=1S/C26H28N2/c1-3-28(4-2)20-15-12-19(13-16-20)25-23-11-7-10-22(23)24-17-14-18-8-5-6-9-21(18)26(24)27-25/h5-10,12-17,22-23,25,27H,3-4,11H2,1-2H3/t22-,23+,25+/m0/s1 |
| Total Energy | -1109.227746 |
| Entropy | 2.571390D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1109.226802 |
| Standard InChI Key | InChIKey=JUMNQMQDCOPDGS-JBRSBNLGSA-N |
| Final Isomeric SMILES | CCN(CC)[C]1[CH][CH][C]([CH][CH]1)[C@H]2N[C]3[C]4C=CC=C[C]4C=C[C]3[C@H]5C=CC[C@@H]25 |
| SMILES | CCN([C]1[CH][CH][C]([CH][CH]1)[C@H]1N[C]2[C]([CH]=[CH][C]3[C]2[CH]=[CH][CH]=[CH]3)[C@@H]2[C@H]1CC=C2)CC |
| Gibbs energy | -1109.303468 |
| Thermal correction to Energy | 0.539074 |
| Thermal correction to Enthalpy | 0.540018 |
| Thermal correction to Gibbs energy | 0.463352 |
