| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@@H]1C[C@]2(CC(C1)(C)C)C(=O)N(C(=O)N2)CC(=O)OCC(=O)N[C@@H](C)COC |
| Molar mass | 397.22129 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 15.14084 |
| Number of basis functions | 482 |
| Zero Point Vibrational Energy | 0.54267 |
| InChI | InChI=1/C19H31N3O6/c1-12-6-18(3,4)11-19(7-12)16(25)22(17(26)21-19)8-15(24)28-10-14(23)20-13(2)9-27-5/h12-13H,6-11H2,1-5H3,(H,20,23)(H,21,26)/t12-,13-,19-/m0/s1/f/h20-21H |
| Number of occupied orbitals | 107 |
| Energy at 0K | -1349.621278 |
| Input SMILES | COC[C@@H](NC(=O)COC(=O)CN1C(=O)N[C@@]2(C1=O)C[C@@H](C)CC(C2)(C)C)C |
| Number of orbitals | 482 |
| Number of virtual orbitals | 375 |
| Standard InChI | InChI=1S/C19H31N3O6/c1-12-6-18(3,4)11-19(7-12)16(25)22(17(26)21-19)8-15(24)28-10-14(23)20-13(2)9-27-5/h12-13H,6-11H2,1-5H3,(H,20,23)(H,21,26)/t12-,13-,19-/m0/s1 |
| Total Energy | -1349.592833 |
| Entropy | 3.127453D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1349.591889 |
| Standard InChI Key | InChIKey=YCUGYSUSSAQEFZ-JMERFSKESA-N |
| Final Isomeric SMILES | COC[C@H](C)NC(=O)COC(=O)CN1C(=O)N[C@]2(C[C@@H](C)CC(C)(C)C2)C1=O |
| SMILES | COC[C@@H](NC(=O)COC(=O)CN1C(=O)N[C@@]2(C1=O)C[C@@H](C)CC(C2)(C)C)C |
| Gibbs energy | -1349.685134 |
| Thermal correction to Energy | 0.571115 |
| Thermal correction to Enthalpy | 0.572059 |
| Thermal correction to Gibbs energy | 0.478814 |
