| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC(C)COC[C@@H](CN1CCO[C@@H](C1)C[NH+]2CCN(CC2)C(=O)c3cc(c(c(c3)OC)OC)OC)O |
| Molar mass | 510.31793 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.03766 |
| Number of basis functions | 628 |
| Zero Point Vibrational Energy | 0.75752 |
| InChI | InChI=1/C26H44N3O7/c1-19(2)17-35-18-21(30)14-28-10-11-36-22(16-28)15-27-6-8-29(9-7-27)26(31)20-12-23(32-3)25(34-5)24(13-20)33-4/h12-13,19,21-22,27,30H,6-11,14-18H2,1-5H3/t21-,22-/m1/s1 |
| Number of occupied orbitals | 138 |
| Energy at 0K | -1696.549144 |
| Input SMILES | COc1cc(cc(c1OC)OC)C(=O)N1CC[NH+](CC1)C[C@H]1OCCN(C1)C[C@H](COCC(C)C)O |
| Number of orbitals | 628 |
| Number of virtual orbitals | 490 |
| Standard InChI | InChI=1S/C26H44N3O7/c1-19(2)17-35-18-21(30)14-28-10-11-36-22(16-28)15-27-6-8-29(9-7-27)26(31)20-12-23(32-3)25(34-5)24(13-20)33-4/h12-13,19,21-22,27,30H,6-11,14-18H2,1-5H3/t21-,22-/m1/s1 |
| Total Energy | -1696.512582 |
| Entropy | 3.758477D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1696.511638 |
| Standard InChI Key | InChIKey=PCRBMZPNIGEQRB-FGZHOGPDSA-N |
| Final Isomeric SMILES | COc1cc(cc(OC)c1OC)C(=O)N2CC[NH](CC2)C[C@@H]3CN(CCO3)C[C@@H](O)COCC(C)C |
| SMILES | COc1cc(cc(c1OC)OC)C(=O)N1CC[NH](CC1)C[C@H]1OCCN(C1)C[C@H](COCC(C)C)O |
| Gibbs energy | -1696.623697 |
| Thermal correction to Energy | 0.794081 |
| Thermal correction to Enthalpy | 0.795025 |
| Thermal correction to Gibbs energy | 0.682966 |
