| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | COc1cc(cc(c1OC)OC)N2C(=O)C[C@H](C2=O)[NH+]3CCc4cc(c(cc4C3)OC)OC |
| Molar mass | 457.19748 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.80093 |
| Number of basis functions | 553 |
| Zero Point Vibrational Energy | 0.552914 |
| InChI | InChI=1/C24H29N2O7/c1-29-18-8-14-6-7-25(13-15(14)9-19(18)30-2)17-12-22(27)26(24(17)28)16-10-20(31-3)23(33-5)21(11-16)32-4/h8-11,17,25H,6-7,12-13H2,1-5H3/t17-/m1/s1 |
| Number of occupied orbitals | 121 |
| Energy at 0K | -1557.853046 |
| Input SMILES | COc1cc2CC[NH+](Cc2cc1OC)[C@@H]1CC(=O)N(C1=O)c1cc(OC)c(c(c1)OC)OC |
| Number of orbitals | 553 |
| Number of virtual orbitals | 432 |
| Standard InChI | InChI=1S/C24H29N2O7/c1-29-18-8-14-6-7-25(13-15(14)9-19(18)30-2)17-12-22(27)26(24(17)28)16-10-20(31-3)23(33-5)21(11-16)32-4/h8-11,17,25H,6-7,12-13H2,1-5H3/t17-/m1/s1 |
| Total Energy | -1557.82277 |
| Entropy | 3.228140D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1557.821826 |
| Standard InChI Key | InChIKey=XEPXYSCTPSRVLP-QGZVFWFLSA-N |
| Final Isomeric SMILES | CO[C]1[CH][C]2CC[NH](C[C]2[CH][C]1OC)[C@@H]3CC(=O)N([C]4[CH][C](OC)[C](OC)[C]([CH]4)OC)C3=O |
| SMILES | CO[C]1[CH][C]2[C]([CH][C]1OC)C[N@@H](CC2)[C@@H]1CC(=O)N(C1=O)[C]1[CH][C]([C]([C]([CH]1)OC)OC)OC |
| Gibbs energy | -1557.918073 |
| Thermal correction to Energy | 0.58319 |
| Thermal correction to Enthalpy | 0.584134 |
| Thermal correction to Gibbs energy | 0.487887 |
