| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@@]1(C(=O)N(C(=O)N1)C[C@@H](COc2cccc3c2cccc3)O)c4ccc5c(c4)OCO5 |
| Molar mass | 434.14779 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.56501 |
| Number of basis functions | 524 |
| Zero Point Vibrational Energy | 0.461771 |
| InChI | InChI=1/C24H22N2O6/c1-24(16-9-10-20-21(11-16)32-14-31-20)22(28)26(23(29)25-24)12-17(27)13-30-19-8-4-6-15-5-2-3-7-18(15)19/h2-11,17,27H,12-14H2,1H3,(H,25,29)/t17-,24-/m0/s1/f/h25H |
| Number of occupied orbitals | 114 |
| Energy at 0K | -1479.29747 |
| Input SMILES | O[C@@H](CN1C(=O)N[C@@](C1=O)(C)c1ccc2c(c1)OCO2)COc1cccc2c1cccc2 |
| Number of orbitals | 524 |
| Number of virtual orbitals | 410 |
| Standard InChI | InChI=1S/C24H22N2O6/c1-24(16-9-10-20-21(11-16)32-14-31-20)22(28)26(23(29)25-24)12-17(27)13-30-19-8-4-6-15-5-2-3-7-18(15)19/h2-11,17,27H,12-14H2,1H3,(H,25,29)/t17-,24-/m0/s1 |
| Total Energy | -1479.27191 |
| Entropy | 2.908603D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1479.270966 |
| Standard InChI Key | InChIKey=BFZBGDLSPBFZBM-XDHUDOTRSA-N |
| Final Isomeric SMILES | C[C@]1(NC(=O)N(C[C@H](O)CO[C]2[CH]C=C[C]3C=C[CH][CH][C]23)C1=O)[C]4[CH][CH][C]5OCO[C]5[CH]4 |
| SMILES | O[C@@H](CN1C(=O)N[C@@](C1=O)(C)[C]1[CH][CH][C]2[C]([CH]1)OCO2)CO[C]1[CH][CH]=[CH][C]2[C]1[CH][CH][CH]=[CH]2 |
| Gibbs energy | -1479.357686 |
| Thermal correction to Energy | 0.487332 |
| Thermal correction to Enthalpy | 0.488276 |
| Thermal correction to Gibbs energy | 0.401555 |
