| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC(C)Cc1cccc(c1)[C@@H]2c3cc4c(c(c3C(=O)[C@@H]5[C@H]2C(=O)N(C5)c6ccccc6O)O)OCO4 |
| Molar mass | 485.18384 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.5582 |
| Number of basis functions | 594 |
| Zero Point Vibrational Energy | 0.547595 |
| InChI | InChI=1/C29H27NO6/c1-15(2)10-16-6-5-7-17(11-16)23-18-12-22-28(36-14-35-22)27(33)25(18)26(32)19-13-30(29(34)24(19)23)20-8-3-4-9-21(20)31/h3-9,11-12,15,19,23-24,31,33H,10,13-14H2,1-2H3/t19-,23+,24+/m0/s1 |
| Number of occupied orbitals | 128 |
| Energy at 0K | -1616.998625 |
| Input SMILES | CC(Cc1cccc(c1)[C@H]1[C@H]2[C@H](CN(C2=O)c2ccccc2O)C(=O)c2c1cc1OCOc1c2O)C |
| Number of orbitals | 594 |
| Number of virtual orbitals | 466 |
| Standard InChI | InChI=1S/C29H27NO6/c1-15(2)10-16-6-5-7-17(11-16)23-18-12-22-28(36-14-35-22)27(33)25(18)26(32)19-13-30(29(34)24(19)23)20-8-3-4-9-21(20)31/h3-9,11-12,15,19,23-24,31,33H,10,13-14H2,1-2H3/t19-,23+,24+/m0/s1 |
| Total Energy | -1616.969584 |
| Entropy | 3.153077D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1616.96864 |
| Standard InChI Key | InChIKey=KMMLVFIFIKXEAD-WUMKDDEVSA-N |
| Final Isomeric SMILES | CC(C)C[C]1[CH][CH][CH][C]([CH]1)[C@@H]2[C]3[CH][C]4OCO[C]4[C](O)[C]3C(=O)[C@H]5CN([C]6[CH][CH][CH][CH][C]6O)C(=O)[C@@H]25 |
| SMILES | CC(C[C]1[CH][CH][CH][C]([CH]1)[C@H]1[C@H]2[C@H](CN(C2=O)[C]2[CH][CH][CH][CH][C]2O)C(=O)[C]2[C]1[CH][C]1[C]([C]2O)OCO1)C |
| Gibbs energy | -1617.062649 |
| Thermal correction to Energy | 0.576636 |
| Thermal correction to Enthalpy | 0.57758 |
| Thermal correction to Gibbs energy | 0.483571 |
