| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@H](C(=O)Nc1ccc(cc1)N2CCOCC2)OC(=O)CN3C(=O)[C@@H]4CCCC[C@@H]4C3=O |
| Molar mass | 443.20564 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.59005 |
| Number of basis functions | 538 |
| Zero Point Vibrational Energy | 0.549757 |
| InChI | InChI=1/C23H29N3O6/c1-15(21(28)24-16-6-8-17(9-7-16)25-10-12-31-13-11-25)32-20(27)14-26-22(29)18-4-2-3-5-19(18)23(26)30/h6-9,15,18-19H,2-5,10-14H2,1H3,(H,24,28)/t15-,18-,19+/m1/s1/f/h24H |
| Number of occupied orbitals | 118 |
| Energy at 0K | -1499.91448 |
| Input SMILES | O=C(CN1C(=O)[C@@H]2[C@H](C1=O)CCCC2)O[C@@H](C(=O)Nc1ccc(cc1)N1CCOCC1)C |
| Number of orbitals | 538 |
| Number of virtual orbitals | 420 |
| Standard InChI | InChI=1S/C23H29N3O6/c1-15(21(28)24-16-6-8-17(9-7-16)25-10-12-31-13-11-25)32-20(27)14-26-22(29)18-4-2-3-5-19(18)23(26)30/h6-9,15,18-19H,2-5,10-14H2,1H3,(H,24,28)/t15-,18-,19+/m1/s1 |
| Total Energy | -1499.886955 |
| Entropy | 3.123629D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1499.886011 |
| Standard InChI Key | InChIKey=CWMRTBWTJWTHNW-LZQZEXGQSA-N |
| Final Isomeric SMILES | C[C@@H](OC(=O)CN1C(=O)[C@H]2CCCC[C@H]2C1=O)C(=O)N[C]3[CH][CH][C]([CH][CH]3)N4CCOCC4 |
| SMILES | O=C(CN1C(=O)[C@@H]2[C@H](C1=O)CCCC2)O[C@@H](C(=O)N[C]1[CH][CH][C]([CH][CH]1)N1CCOCC1)C |
| Gibbs energy | -1499.979142 |
| Thermal correction to Energy | 0.577282 |
| Thermal correction to Enthalpy | 0.578226 |
| Thermal correction to Gibbs energy | 0.485095 |
