| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | COc1cc(cc(c1OC)OC)c2ccc3c(n2)[C@H](C4=C(C[C@@H](CC4=O)c5ccccc5)NC3=O)O |
| Molar mass | 486.17909 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.91956 |
| Number of basis functions | 592 |
| Zero Point Vibrational Energy | 0.534249 |
| InChI | InChI=1/C28H26N2O6/c1-34-22-13-17(14-23(35-2)27(22)36-3)19-10-9-18-25(29-19)26(32)24-20(30-28(18)33)11-16(12-21(24)31)15-7-5-4-6-8-15/h4-10,13-14,16,26,32H,11-12H2,1-3H3,(H,30,33)/t16-,26-/m0/s1/f/h30H |
| Number of occupied orbitals | 128 |
| Energy at 0K | -1632.971629 |
| Input SMILES | COc1c(OC)cc(cc1OC)c1ccc2c(n1)[C@@H](O)C1=C(NC2=O)C[C@@H](CC1=O)c1ccccc1 |
| Number of orbitals | 592 |
| Number of virtual orbitals | 464 |
| Standard InChI | InChI=1S/C28H26N2O6/c1-34-22-13-17(14-23(35-2)27(22)36-3)19-10-9-18-25(29-19)26(32)24-20(30-28(18)33)11-16(12-21(24)31)15-7-5-4-6-8-15/h4-10,13-14,16,26,32H,11-12H2,1-3H3,(H,30,33)/t16-,26-/m0/s1 |
| Total Energy | -1632.941467 |
| Entropy | 3.209022D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1632.940523 |
| Standard InChI Key | InChIKey=WFXIDJHUZIEXCO-QMTYFTJSSA-N |
| Final Isomeric SMILES | COc1cc(cc(OC)c1OC)c2ccc3C(=O)NC4=C([C@H](O)c3n2)C(=O)C[C@H](C4)c5ccccc5 |
| SMILES | COc1c(OC)cc(cc1OC)c1ccc2c(n1)[C@@H](O)C1=C(NC2=O)C[C@@H](CC1=O)c1ccccc1 |
| Gibbs energy | -1633.0362 |
| Thermal correction to Energy | 0.56441 |
| Thermal correction to Enthalpy | 0.565354 |
| Thermal correction to Gibbs energy | 0.469678 |
