| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCCCNC(=O)[C@@H](c1c(cc(cc1O)O)O)N(Cc2ccco2)C(=O)c3cc(ccc3[O-])[N+](=O)[O-] |
| Molar mass | 498.15125 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.11657 |
| Number of basis functions | 588 |
| Zero Point Vibrational Energy | 0.502321 |
| InChI | InChI=1/C24H24N3O9/c1-2-3-8-25-23(32)22(21-19(30)11-15(28)12-20(21)31)26(13-16-5-4-9-36-16)24(33)17-10-14(27(34)35)6-7-18(17)29/h4-7,9-12,22,28,30-31H,2-3,8,13H2,1H3,(H,25,32)/t22-/m1/s1/f/h25H |
| Number of occupied orbitals | 131 |
| Energy at 0K | -1759.351411 |
| Input SMILES | CCCCNC(=O)[C@H](N(C(=O)c1cc(ccc1[O-])[N+](=O)[O-])Cc1ccco1)c1c(O)cc(cc1O)O |
| Number of orbitals | 588 |
| Number of virtual orbitals | 457 |
| Standard InChI | InChI=1S/C24H24N3O9/c1-2-3-8-25-23(32)22(21-19(30)11-15(28)12-20(21)31)26(13-16-5-4-9-36-16)24(33)17-10-14(27(34)35)6-7-18(17)29/h4-7,9-12,22,28,30-31H,2-3,8,13H2,1H3,(H,25,32)/t22-/m1/s1 |
| Total Energy | -1759.320037 |
| Entropy | 3.338856D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1759.319093 |
| Standard InChI Key | InChIKey=DLULBRFPODSCOC-JOCHJYFZSA-N |
| Final Isomeric SMILES | CCCCN[C]([O])[C@@H]([C]1[C](O)[CH][C](O)[CH][C]1O)N(Cc2occc2)C(=O)[C]3[CH][C]([CH][CH][C]3[O])N([O])[O] |
| SMILES | CCCC[NH][C]([O])[C@H](N(C(=O)[C]1[CH][C]([CH][CH][C]1[O])[N]([O])[O])CC1=[CH][CH]=CO1)[C]1[C]([CH][C]([CH][C]1O)O)O |
| Gibbs energy | -1759.418641 |
| Thermal correction to Energy | 0.533695 |
| Thermal correction to Enthalpy | 0.53464 |
| Thermal correction to Gibbs energy | 0.435092 |
