| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC(C)Oc1c(cccc1OC)[C@@H]2C3=C(C[C@@H](CC3=O)c4ccccc4OC)Nc5ccccc5N2 |
| Molar mass | 484.23621 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.70079 |
| Number of basis functions | 604 |
| Zero Point Vibrational Energy | 0.610205 |
| InChI | InChI=1/C30H32N2O4/c1-18(2)36-30-21(11-9-15-27(30)35-4)29-28-24(31-22-12-6-7-13-23(22)32-29)16-19(17-25(28)33)20-10-5-8-14-26(20)34-3/h5-15,18-19,29,31-32H,16-17H2,1-4H3/t19-,29+/m0/s1 |
| Number of occupied orbitals | 129 |
| Energy at 0K | -1562.386302 |
| Input SMILES | COc1ccccc1[C@@H]1CC(=O)C2=C(C1)Nc1ccccc1N[C@@H]2c1cccc(c1OC(C)C)OC |
| Number of orbitals | 604 |
| Number of virtual orbitals | 475 |
| Standard InChI | InChI=1S/C30H32N2O4/c1-18(2)36-30-21(11-9-15-27(30)35-4)29-28-24(31-22-12-6-7-13-23(22)32-29)16-19(17-25(28)33)20-10-5-8-14-26(20)34-3/h5-15,18-19,29,31-32H,16-17H2,1-4H3/t19-,29+/m0/s1 |
| Total Energy | -1562.355825 |
| Entropy | 3.190877D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1562.354881 |
| Standard InChI Key | InChIKey=HQPFKCHOBLXIGJ-ADXZGYQBSA-N |
| Final Isomeric SMILES | COc1cccc([C@H]2Nc3ccccc3NC4=C2C(=O)C[C@H](C4)c5ccccc5OC)c1OC(C)C |
| SMILES | COc1ccccc1[C@@H]1CC(=O)C2=C(C1)Nc1ccccc1N[C@@H]2c1cccc(c1OC(C)C)OC |
| Gibbs energy | -1562.450017 |
| Thermal correction to Energy | 0.640682 |
| Thermal correction to Enthalpy | 0.641626 |
| Thermal correction to Gibbs energy | 0.546489 |
