| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc2oc(c1ccccc1)nc2CCOc5cccc(Cc4cn(c3ccccc3)nc4C(O)=O)c5 |
| Molar mass | 479.18451 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.81916 |
| Number of basis functions | 590 |
| Zero Point Vibrational Energy | 0.523013 |
| InChI | InChI=1/C29H25N3O4/c1-20-26(30-28(36-20)22-10-4-2-5-11-22)15-16-35-25-14-8-9-21(18-25)17-23-19-32(31-27(23)29(33)34)24-12-6-3-7-13-24/h2-14,18-19H,15-17H2,1H3,(H,33,34)/f/h33H |
| Number of occupied orbitals | 126 |
| Energy at 0K | -1575.025638 |
| Input SMILES | OC(=O)c1nn(cc1Cc1cccc(c1)OCCc1nc(oc1C)c1ccccc1)c1ccccc1 |
| Number of orbitals | 590 |
| Number of virtual orbitals | 464 |
| Standard InChI | InChI=1S/C29H25N3O4/c1-20-26(30-28(36-20)22-10-4-2-5-11-22)15-16-35-25-14-8-9-21(18-25)17-23-19-32(31-27(23)29(33)34)24-12-6-3-7-13-24/h2-14,18-19H,15-17H2,1H3,(H,33,34) |
| Total Energy | -1574.996621 |
| Entropy | 3.315210D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1574.995677 |
| Standard InChI Key | InChIKey=HZIAVVQCQZRYKZ-UHFFFAOYSA-N |
| Final Isomeric SMILES | Cc1oc(nc1CCO[C]2[CH][CH][CH][C]([CH]2)CC3=CN([N][C]3C(O)=O)[C]4[CH][CH][CH][CH][CH]4)[C]5[CH][CH][CH][CH][CH]5 |
| SMILES | Cc1oc(nc1CCO[C]1[CH][CH][CH][C]([CH]1)C[C]1=C[N]([N][C]1C(=O)O)[C]1[CH][CH][CH][CH][CH]1)[C]1[CH][CH][CH][CH][CH]1 |
| Gibbs energy | -1575.09452 |
| Thermal correction to Energy | 0.55203 |
| Thermal correction to Enthalpy | 0.552974 |
| Thermal correction to Gibbs energy | 0.454131 |
