| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc(cc1)C2(CC2)[NH2+]Cc3ccc(cc3)OC[C@@H](C[NH+]4CCc5ccccc5C4)O |
| Molar mass | 430.26203 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.7057 |
| Number of basis functions | 548 |
| Zero Point Vibrational Energy | 0.620387 |
| InChI | InChI=1/C28H34N2O2/c31-26(20-30-17-14-23-6-4-5-7-24(23)19-30)21-32-27-12-10-22(11-13-27)18-29-28(15-16-28)25-8-2-1-3-9-25/h1-13,26,30-31H,14-21,29H2/t26-/m1/s1 |
| Number of occupied orbitals | 115 |
| Energy at 0K | -1337.633394 |
| Input SMILES | O[C@H](C[NH+]1CCc2c(C1)cccc2)COc1ccc(cc1)C[NH2+]C1(CC1)c1ccccc1 |
| Number of orbitals | 548 |
| Number of virtual orbitals | 433 |
| Standard InChI | InChI=1S/C28H34N2O2/c31-26(20-30-17-14-23-6-4-5-7-24(23)19-30)21-32-27-12-10-22(11-13-27)18-29-28(15-16-28)25-8-2-1-3-9-25/h1-13,26,30-31H,14-21,29H2/t26-/m1/s1 |
| Total Energy | -1337.606383 |
| Entropy | 3.055006D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1337.605439 |
| Standard InChI Key | InChIKey=QIAYOAJXSFHSPM-AREMUKBSSA-N |
| Final Isomeric SMILES | O[C@@H](CO[C]1[CH][CH][C]([CH][CH]1)C[NH2]C2(CC2)[C]3[CH][CH][CH][CH][CH]3)C[NH]4CC[C]5[CH][CH][CH][CH][C]5C4 |
| SMILES | O[C@H](C[NH]1CC[C]2[C]([CH][CH][CH][CH]2)C1)CO[C]1[CH][CH][C]([CH][CH]1)C[NH2]C1(CC1)[C]1[CH][CH][CH][CH][CH]1 |
| Gibbs energy | -1337.696524 |
| Thermal correction to Energy | 0.647398 |
| Thermal correction to Enthalpy | 0.648342 |
| Thermal correction to Gibbs energy | 0.557256 |
