| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC[NH+]1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@@H]([C@@]5([C@H]31)[C@]6(C[C@@H]([C@H]7C[C@@]4([C@@H]6[C@H]7O)O)OC)OCO5)O)OC)C |
| Molar mass | 452.26483 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 15.15553 |
| Number of basis functions | 556 |
| Zero Point Vibrational Energy | 0.668257 |
| InChI | InChI=1/C24H38NO7/c1-5-25-10-20(2)7-6-14(30-4)23-17(20)18(27)24(19(23)25)22(31-11-32-24)9-13(29-3)12-8-21(23,28)16(22)15(12)26/h12-19,25-28H,5-11H2,1-4H3/t12-,13+,14+,15+,16+,17-,18+,19+,20+,21+,22-,23-,24-/m1/s1 |
| Number of occupied orbitals | 122 |
| Energy at 0K | -1508.487151 |
| Input SMILES | CO[C@H]1C[C@@]23OCO[C@]43[C@@H](O)[C@H]3[C@@]5([C@@]6(C[C@H]1[C@@H]([C@H]26)O)O)[C@@H]4[NH+](CC)C[C@]3(C)CC[C@@H]5OC |
| Number of orbitals | 556 |
| Number of virtual orbitals | 434 |
| Standard InChI | InChI=1S/C24H38NO7/c1-5-25-10-20(2)7-6-14(30-4)23-17(20)18(27)24(19(23)25)22(31-11-32-24)9-13(29-3)12-8-21(23,28)16(22)15(12)26/h12-19,25-28H,5-11H2,1-4H3/t12-,13+,14+,15+,16+,17-,18+,19+,20+,21+,22-,23-,24-/m1/s1 |
| Total Energy | -1508.459618 |
| Entropy | 2.753312D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1508.458674 |
| Standard InChI Key | InChIKey=NMIZHUUMDBBJLQ-LRGMBMJUSA-N |
| Final Isomeric SMILES | CC[NH]1C[C@]2(C)CC[C@H](OC)[C@]34[C@@H]2[C@H](O)[C@@]5(OCO[C@@]56C[C@H](OC)[C@H]7C[C@]3(O)[C@@H]6[C@H]7O)[C@@H]14 |
| SMILES | CO[C@H]1C[C@@]23OCO[C@]43[C@@H](O)[C@H]3[C@@]5([C@@]6(C[C@H]1[C@@H]([C@H]26)O)O)[C@@H]4[NH](CC)C[C@]3(C)CC[C@@H]5OC |
| Gibbs energy | -1508.540764 |
| Thermal correction to Energy | 0.695789 |
| Thermal correction to Enthalpy | 0.696734 |
| Thermal correction to Gibbs energy | 0.614644 |
