| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | COc1cc(cc(c1OC)OC)/C=C/C(=O)NC[C@H]2CN(C(=O)O2)c3cc(c(c(c3)OC)OC)OC |
| Molar mass | 502.19513 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.06895 |
| Number of basis functions | 600 |
| Zero Point Vibrational Energy | 0.576057 |
| InChI | InChI=1/C25H30N2O9/c1-30-18-9-15(10-19(31-2)23(18)34-5)7-8-22(28)26-13-17-14-27(25(29)36-17)16-11-20(32-3)24(35-6)21(12-16)33-4/h7-12,17H,13-14H2,1-6H3,(H,26,28)/b8-7+/t17-/m0/s1/f/h26H |
| Number of occupied orbitals | 133 |
| Energy at 0K | -1746.195193 |
| Input SMILES | COc1c(OC)cc(cc1OC)/C=C/C(=O)NC[C@H]1CN(C(=O)O1)c1cc(OC)c(c(c1)OC)OC |
| Number of orbitals | 600 |
| Number of virtual orbitals | 467 |
| Standard InChI | InChI=1S/C25H30N2O9/c1-30-18-9-15(10-19(31-2)23(18)34-5)7-8-22(28)26-13-17-14-27(25(29)36-17)16-11-20(32-3)24(35-6)21(12-16)33-4/h7-12,17H,13-14H2,1-6H3,(H,26,28)/b8-7+/t17-/m0/s1 |
| Total Energy | -1746.160046 |
| Entropy | 3.729566D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1746.159101 |
| Standard InChI Key | InChIKey=MUXBITQWSHSCFI-OZSKJFCKSA-N |
| Final Isomeric SMILES | COc1cc(\C=C\C(=O)NC[C@H]2CN(C(=O)O2)c3cc(OC)c(OC)c(OC)c3)cc(OC)c1OC |
| SMILES | COc1c(OC)cc(cc1OC)/C=C/C(=O)NC[C@H]1CN(C(=O)O1)c1cc(OC)c(c(c1)OC)OC |
| Gibbs energy | -1746.270298 |
| Thermal correction to Energy | 0.611204 |
| Thermal correction to Enthalpy | 0.612148 |
| Thermal correction to Gibbs energy | 0.500952 |
