| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | COc1cccc(c1)[C@@H]2C3=C(C[C@H](CC3=O)c4cc(c(c(c4)OC)OC)OC)Nc5ccccc5N2 |
| Molar mass | 486.21547 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.7895 |
| Number of basis functions | 600 |
| Zero Point Vibrational Energy | 0.584174 |
| InChI | InChI=1/C29H30N2O5/c1-33-20-9-7-8-17(12-20)28-27-23(30-21-10-5-6-11-22(21)31-28)13-18(14-24(27)32)19-15-25(34-2)29(36-4)26(16-19)35-3/h5-12,15-16,18,28,30-31H,13-14H2,1-4H3/t18-,28-/m1/s1 |
| Number of occupied orbitals | 129 |
| Energy at 0K | -1598.211276 |
| Input SMILES | COc1cccc(c1)[C@H]1Nc2ccccc2NC2=C1C(=O)C[C@@H](C2)c1cc(OC)c(c(c1)OC)OC |
| Number of orbitals | 600 |
| Number of virtual orbitals | 471 |
| Standard InChI | InChI=1S/C29H30N2O5/c1-33-20-9-7-8-17(12-20)28-27-23(30-21-10-5-6-11-22(21)31-28)13-18(14-24(27)32)19-15-25(34-2)29(36-4)26(16-19)35-3/h5-12,15-16,18,28,30-31H,13-14H2,1-4H3/t18-,28-/m1/s1 |
| Total Energy | -1598.180317 |
| Entropy | 3.271977D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1598.179373 |
| Standard InChI Key | InChIKey=VOAGNIKZDUYOID-KWMCUTETSA-N |
| Final Isomeric SMILES | COc1cccc(c1)[C@H]2Nc3ccccc3NC4=C2C(=O)C[C@@H](C4)c5cc(OC)c(OC)c(OC)c5 |
| SMILES | COc1cccc(c1)[C@H]1Nc2ccccc2NC2=C1C(=O)C[C@@H](C2)c1cc(OC)c(c(c1)OC)OC |
| Gibbs energy | -1598.276927 |
| Thermal correction to Energy | 0.615133 |
| Thermal correction to Enthalpy | 0.616077 |
| Thermal correction to Gibbs energy | 0.518523 |
