| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc(cc1)c2c(cn(n2)c3ccccc3)[C@H]4CC(=NN4C(=O)c5ccco5)c6ccccc6O |
| Molar mass | 474.16919 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.48854 |
| Number of basis functions | 584 |
| Zero Point Vibrational Energy | 0.488382 |
| InChI | InChI=1/C29H26N4O3/c34-26-15-8-7-14-22(26)24-18-25(33(30-24)29(35)27-16-9-17-36-27)23-19-32(21-12-5-2-6-13-21)31-28(23)20-10-3-1-4-11-20/h1-17,23,25,28,31,34H,18-19H2/t23-,25+,28+/m0/s1 |
| Number of occupied orbitals | 124 |
| Energy at 0K | -1552.835954 |
| Input SMILES | Oc1ccccc1C1=NN([C@H](C1)c1cn(nc1c1ccccc1)c1ccccc1)C(=O)c1ccco1 |
| Number of orbitals | 584 |
| Number of virtual orbitals | 460 |
| Standard InChI | InChI=1S/C29H26N4O3/c34-26-15-8-7-14-22(26)24-18-25(33(30-24)29(35)27-16-9-17-36-27)23-19-32(21-12-5-2-6-13-21)31-28(23)20-10-3-1-4-11-20/h1-17,23,25,28,31,34H,18-19H2/t23-,25+,28+/m0/s1 |
| Total Energy | -1552.80912 |
| Entropy | 3.059198D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1552.808175 |
| Standard InChI Key | InChIKey=UATADPNLQWAEOJ-KSCKTEMCSA-N |
| Final Isomeric SMILES | Oc1ccccc1C2=NN([C@H](C2)[C@@H]3CN(N[C@@H]3c4ccccc4)c5ccccc5)C(=O)c6occc6 |
| SMILES | Oc1ccccc1C1=NN([C@H](C1)[C@@H]1CN(N[C@@H]1c1ccccc1)c1ccccc1)C(=O)c1ccco1 |
| Gibbs energy | -1552.899385 |
| Thermal correction to Energy | 0.515216 |
| Thermal correction to Enthalpy | 0.51616 |
| Thermal correction to Gibbs energy | 0.424951 |
