| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC(C)(C)CC(C)(C)NC(=O)[C@H](c1cccc(c1)O)N(Cc2ccco2)C(=O)c3c(cccc3O)O |
| Molar mass | 494.24169 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.0412 |
| Number of basis functions | 608 |
| Zero Point Vibrational Energy | 0.627996 |
| InChI | InChI=1/C28H34N2O6/c1-27(2,3)17-28(4,5)29-25(34)24(18-9-6-10-19(31)15-18)30(16-20-11-8-14-36-20)26(35)23-21(32)12-7-13-22(23)33/h6-15,24,31-33H,16-17H2,1-5H3,(H,29,34)/t24-/m0/s1/f/h29H |
| Number of occupied orbitals | 132 |
| Energy at 0K | -1637.538043 |
| Input SMILES | O=C([C@@H](N(C(=O)c1c(O)cccc1O)Cc1ccco1)c1cccc(c1)O)NC(CC(C)(C)C)(C)C |
| Number of orbitals | 608 |
| Number of virtual orbitals | 476 |
| Standard InChI | InChI=1S/C28H34N2O6/c1-27(2,3)17-28(4,5)29-25(34)24(18-9-6-10-19(31)15-18)30(16-20-11-8-14-36-20)26(35)23-21(32)12-7-13-22(23)33/h6-15,24,31-33H,16-17H2,1-5H3,(H,29,34)/t24-/m0/s1 |
| Total Energy | -1637.505143 |
| Entropy | 3.353547D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1637.504199 |
| Standard InChI Key | InChIKey=YKMIDAVRGNWKRN-DEOSSOPVSA-N |
| Final Isomeric SMILES | CC(C)(C)CC(C)(C)NC(=O)[C@H]([C]1[CH][CH][CH][C](O)[CH]1)N(Cc2occc2)C(=O)[C]3[C](O)[CH][CH][CH][C]3O |
| SMILES | O=[C]([NH]C(CC(C)(C)C)(C)C)[C@@H](N(C(=O)[C]1[C]([CH][CH][CH][C]1O)O)CC1=[CH][CH]=CO1)[C]1[CH][CH][CH][C]([CH]1)O |
| Gibbs energy | -1637.604185 |
| Thermal correction to Energy | 0.660896 |
| Thermal correction to Enthalpy | 0.66184 |
| Thermal correction to Gibbs energy | 0.561854 |
