| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1cc2c(cc1[C@H](C[C@@H]3c4c(cc5c(c4OC)OCO5)CC[N+]3(C)C)O)C(C[C@@H](C2(C)C)C)(C)C |
| Molar mass | 494.32703 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.66624 |
| Number of basis functions | 628 |
| Zero Point Vibrational Energy | 0.75959 |
| InChI | InChI=1/C31H44NO4/c1-18-12-23-22(30(3,4)16-19(2)31(23,5)6)14-21(18)25(33)15-24-27-20(10-11-32(24,7)8)13-26-28(29(27)34-9)36-17-35-26/h12-14,19,24-25,33H,10-11,15-17H2,1-9H3/t19-,24+,25-/m0/s1 |
| Number of occupied orbitals | 134 |
| Energy at 0K | -1552.427103 |
| Input SMILES | COc1c2OCOc2cc2c1[C@@H](C[C@@H](c1cc3c(cc1C)C(C)(C)[C@H](CC3(C)C)C)O)[N+](CC2)(C)C |
| Number of orbitals | 628 |
| Number of virtual orbitals | 494 |
| Standard InChI | InChI=1S/C31H44NO4/c1-18-12-23-22(30(3,4)16-19(2)31(23,5)6)14-21(18)25(33)15-24-27-20(10-11-32(24,7)8)13-26-28(29(27)34-9)36-17-35-26/h12-14,19,24-25,33H,10-11,15-17H2,1-9H3/t19-,24+,25-/m0/s1 |
| Total Energy | -1552.39359 |
| Entropy | 3.323092D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1552.392646 |
| Standard InChI Key | InChIKey=RDRRQBPLSCXAPN-OWAUWMPXSA-N |
| Final Isomeric SMILES | COc1c2OCOc2cc3CC[N](C)(C)[C@H](C[C@H](O)c4cc5c(cc4C)C(C)(C)[C@@H](C)CC5(C)C)c13 |
| SMILES | COc1c2OCOc2cc2c1[C@@H](C[C@@H](c1cc3c(cc1C)C(C)(C)[C@H](CC3(C)C)C)O)[N](CC2)(C)C |
| Gibbs energy | -1552.491724 |
| Thermal correction to Energy | 0.793103 |
| Thermal correction to Enthalpy | 0.794047 |
| Thermal correction to Gibbs energy | 0.694968 |
