| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC(C)CCOc1ccc(cc1OC)[C@@H]2C(=C(C(=O)N2CCCO)[O-])C(=O)c3cc4ccccc4o3 |
| Molar mass | 492.20223 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.35982 |
| Number of basis functions | 600 |
| Zero Point Vibrational Energy | 0.576474 |
| InChI | InChI=1/C28H30NO7/c1-17(2)11-14-35-21-10-9-19(16-22(21)34-3)25-24(27(32)28(33)29(25)12-6-13-30)26(31)23-15-18-7-4-5-8-20(18)36-23/h4-5,7-10,15-17,25,30H,6,11-14H2,1-3H3/t25-/m1/s1 |
| Number of occupied orbitals | 131 |
| Energy at 0K | -1655.688963 |
| Input SMILES | OCCCN1[C@H](c2ccc(c(c2)OC)OCCC(C)C)C(=C(C1=O)[O-])C(=O)c1cc2c(o1)cccc2 |
| Number of orbitals | 600 |
| Number of virtual orbitals | 469 |
| Standard InChI | InChI=1S/C28H30NO7/c1-17(2)11-14-35-21-10-9-19(16-22(21)34-3)25-24(27(32)28(33)29(25)12-6-13-30)26(31)23-15-18-7-4-5-8-20(18)36-23/h4-5,7-10,15-17,25,30H,6,11-14H2,1-3H3/t25-/m1/s1 |
| Total Energy | -1655.655996 |
| Entropy | 3.515781D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1655.655052 |
| Standard InChI Key | InChIKey=WGJDGVQBWVTPIG-RUZDIDTESA-N |
| Final Isomeric SMILES | CO[C]1[CH][C]([CH][CH][C]1OCCC(C)C)[C@@H]2[C](C(=O)C(=O)N2CCCO)C(=O)C3=C[C]4[CH][CH][CH][CH][C]4O3 |
| SMILES | OCCCN1C(=O)[C]([C]([C](=O)C2=[CH][C]3[C]([CH][CH][CH][CH]3)O2)[C@H]1[C]1[CH][CH][C]([C]([CH]1)OC)OCCC(C)C)=O |
| Gibbs energy | -1655.759875 |
| Thermal correction to Energy | 0.60944 |
| Thermal correction to Enthalpy | 0.610384 |
| Thermal correction to Gibbs energy | 0.505561 |
