| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCCCCCN([C@@H](/C=C/C)C(=O)NC1CCCCC1)C(=O)c2cc(ccc2[O-])[N+](=O)[O-] |
| Molar mass | 444.24985 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.87847 |
| Number of basis functions | 548 |
| Zero Point Vibrational Energy | 0.603151 |
| InChI | InChI=1/C24H34N3O5/c1-3-5-6-10-16-26(24(30)20-17-19(27(31)32)14-15-22(20)28)21(11-4-2)23(29)25-18-12-8-7-9-13-18/h4,11,14-15,17-18,21H,3,5-10,12-13,16H2,1-2H3,(H,25,29)/b11-4+/t21-/m0/s1/f/h25H |
| Number of occupied orbitals | 120 |
| Energy at 0K | -1465.659411 |
| Input SMILES | CCCCCCN(C(=O)c1cc(ccc1[O-])[N+](=O)[O-])[C@H](C(=O)NC1CCCCC1)/C=C/C |
| Number of orbitals | 548 |
| Number of virtual orbitals | 428 |
| Standard InChI | InChI=1S/C24H34N3O5/c1-3-5-6-10-16-26(24(30)20-17-19(27(31)32)14-15-22(20)28)21(11-4-2)23(29)25-18-12-8-7-9-13-18/h4,11,14-15,17-18,21H,3,5-10,12-13,16H2,1-2H3,(H,25,29)/b11-4+/t21-/m0/s1 |
| Total Energy | -1465.62818 |
| Entropy | 3.370317D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1465.627236 |
| Standard InChI Key | InChIKey=JBLDFRPFBZJSAP-XOGVDACHSA-N |
| Final Isomeric SMILES | CCCCCCN([C]([O])[C]1[CH][C](C=C[C]1[O])N([O])[O])[C@@H](\C=C\C)C(=O)NC2CCCCC2 |
| SMILES | CCCCCCN([C]([O])[C]1[CH][C]([CH]=[CH][C]1[O])[N]([O])[O])[C@H]([C]([NH]C1CCCCC1)=O)/C=C/C |
| Gibbs energy | -1465.727722 |
| Thermal correction to Energy | 0.634382 |
| Thermal correction to Enthalpy | 0.635326 |
| Thermal correction to Gibbs energy | 0.53484 |
