| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[NH+](Cc1ccccc1)C[C@H](Cn2c3ccccc3nc2Cc4cccc5c4cccc5)O |
| Molar mass | 436.23889 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.1484 |
| Number of basis functions | 555 |
| Zero Point Vibrational Energy | 0.575401 |
| InChI | InChI=1/C29H30N3O/c1-31(19-22-10-3-2-4-11-22)20-25(33)21-32-28-17-8-7-16-27(28)30-29(32)18-24-14-9-13-23-12-5-6-15-26(23)24/h2-17,25,31,33H,18-21H2,1H3/t25-/m1/s1 |
| Number of occupied orbitals | 116 |
| Energy at 0K | -1353.111869 |
| Input SMILES | O[C@@H](Cn1c(Cc2cccc3c2cccc3)nc2c1cccc2)C[NH+](Cc1ccccc1)C |
| Number of orbitals | 555 |
| Number of virtual orbitals | 439 |
| Standard InChI | InChI=1S/C29H30N3O/c1-31(19-22-10-3-2-4-11-22)20-25(33)21-32-28-17-8-7-16-27(28)30-29(32)18-24-14-9-13-23-12-5-6-15-26(23)24/h2-17,25,31,33H,18-21H2,1H3/t25-/m1/s1 |
| Total Energy | -1353.085616 |
| Entropy | 2.975080D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1353.084672 |
| Standard InChI Key | InChIKey=QZWYWQHJTRWWLU-RUZDIDTESA-N |
| Final Isomeric SMILES | C[NH](C[C]1[CH][CH][CH][CH][CH]1)C[C@@H](O)CN2[C]3[CH][CH][CH][CH][C]3N=C2CC4=CC=C[C]5C=CC=C[C]45 |
| SMILES | O[C@@H](CN1C(=[N][C]2[C]1[CH][CH][CH][CH]2)C[C]1=[CH][CH]=[CH][C]2[C]1[CH]=[CH][CH]=[CH]2)C[NH](C[C]1[CH][CH][CH][CH][CH]1)C |
| Gibbs energy | -1353.173374 |
| Thermal correction to Energy | 0.601655 |
| Thermal correction to Enthalpy | 0.602599 |
| Thermal correction to Gibbs energy | 0.513896 |
