| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc2oc(c1ccccc1)nc2CCOc4cccc(CN(CCCc3ccccc3)CC(O)=O)c4 |
| Molar mass | 484.23621 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.83467 |
| Number of basis functions | 604 |
| Zero Point Vibrational Energy | 0.607936 |
| InChI | InChI=1/C30H32N2O4/c1-23-28(31-30(36-23)26-14-6-3-7-15-26)17-19-35-27-16-8-12-25(20-27)21-32(22-29(33)34)18-9-13-24-10-4-2-5-11-24/h2-8,10-12,14-16,20H,9,13,17-19,21-22H2,1H3,(H,33,34)/f/h33H |
| Number of occupied orbitals | 129 |
| Energy at 0K | -1562.444368 |
| Input SMILES | OC(=O)CN(Cc1cccc(c1)OCCc1nc(oc1C)c1ccccc1)CCCc1ccccc1 |
| Number of orbitals | 604 |
| Number of virtual orbitals | 475 |
| Standard InChI | InChI=1S/C30H32N2O4/c1-23-28(31-30(36-23)26-14-6-3-7-15-26)17-19-35-27-16-8-12-25(20-27)21-32(22-29(33)34)18-9-13-24-10-4-2-5-11-24/h2-8,10-12,14-16,20H,9,13,17-19,21-22H2,1H3,(H,33,34) |
| Total Energy | -1562.412804 |
| Entropy | 3.542277D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1562.411859 |
| Standard InChI Key | InChIKey=OKAJTZNCNFNXOS-UHFFFAOYSA-N |
| Final Isomeric SMILES | Cc1oc(nc1CCOc2cccc(CN(CCCc3ccccc3)CC(O)=O)c2)c4ccccc4 |
| SMILES | OC(=O)CN(Cc1cccc(c1)OCCc1nc(oc1C)c1ccccc1)CCCc1ccccc1 |
| Gibbs energy | -1562.517472 |
| Thermal correction to Energy | 0.639501 |
| Thermal correction to Enthalpy | 0.640445 |
| Thermal correction to Gibbs energy | 0.534832 |
