| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCCCCC(=O)N(Cc1ccco1)[C@H](c2c(cc(cc2O)O)O)C(=O)NC3CCCCC3 |
| Molar mass | 458.24169 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 12.65537 |
| Number of basis functions | 563 |
| Zero Point Vibrational Energy | 0.612357 |
| InChI | InChI=1/C25H34N2O6/c1-2-3-5-12-22(31)27(16-19-11-8-13-33-19)24(23-20(29)14-18(28)15-21(23)30)25(32)26-17-9-6-4-7-10-17/h8,11,13-15,17,24,28-30H,2-7,9-10,12,16H2,1H3,(H,26,32)/t24-/m1/s1/f/h26H |
| Number of occupied orbitals | 123 |
| Energy at 0K | -1523.980891 |
| Input SMILES | CCCCCC(=O)N([C@H](c1c(O)cc(cc1O)O)C(=O)NC1CCCCC1)Cc1ccco1 |
| Number of orbitals | 563 |
| Number of virtual orbitals | 440 |
| Standard InChI | InChI=1S/C25H34N2O6/c1-2-3-5-12-22(31)27(16-19-11-8-13-33-19)24(23-20(29)14-18(28)15-21(23)30)25(32)26-17-9-6-4-7-10-17/h8,11,13-15,17,24,28-30H,2-7,9-10,12,16H2,1H3,(H,26,32)/t24-/m1/s1 |
| Total Energy | -1523.949983 |
| Entropy | 3.299681D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1523.949039 |
| Standard InChI Key | InChIKey=YOBMRCUCGJBRSN-XMMPIXPASA-N |
| Final Isomeric SMILES | CCCCC[C]([O])N(Cc1occc1)[C@H]([C]2[C](O)[CH][C](O)[CH][C]2O)C(=O)NC3CCCCC3 |
| SMILES | CCCCC[C]([O])N([C@H]([C]1[C]([CH][C]([CH][C]1O)O)O)C(=O)NC1CCCCC1)CC1=[CH][CH]=CO1 |
| Gibbs energy | -1524.047419 |
| Thermal correction to Energy | 0.643265 |
| Thermal correction to Enthalpy | 0.644209 |
| Thermal correction to Gibbs energy | 0.545829 |
