| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCCCNC(=O)[C@H](c1ccc(c(c1)OC)O)N(C)C(=O)c2cc(cc(c2)[N+](=O)[O-])[N+](=O)[O-] |
| Molar mass | 460.15941 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.21669 |
| Number of basis functions | 543 |
| Zero Point Vibrational Energy | 0.483926 |
| InChI | InChI=1/C21H24N4O8/c1-4-5-8-22-20(27)19(13-6-7-17(26)18(11-13)33-3)23(2)21(28)14-9-15(24(29)30)12-16(10-14)25(31)32/h6-7,9-12,19,26H,4-5,8H2,1-3H3,(H,22,27)/t19-/m0/s1/f/h22H |
| Number of occupied orbitals | 121 |
| Energy at 0K | -1625.1896 |
| Input SMILES | CCCCNC(=O)[C@@H](N(C(=O)c1cc(cc(c1)[N+](=O)[O-])[N+](=O)[O-])C)c1ccc(c(c1)OC)O |
| Number of orbitals | 543 |
| Number of virtual orbitals | 422 |
| Standard InChI | InChI=1S/C21H24N4O8/c1-4-5-8-22-20(27)19(13-6-7-17(26)18(11-13)33-3)23(2)21(28)14-9-15(24(29)30)12-16(10-14)25(31)32/h6-7,9-12,19,26H,4-5,8H2,1-3H3,(H,22,27)/t19-/m0/s1 |
| Total Energy | -1625.158632 |
| Entropy | 3.383632D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1625.157688 |
| Standard InChI Key | InChIKey=XRHBGKPDDORATD-IBGZPJMESA-N |
| Final Isomeric SMILES | CCCCNC(=O)[C@H]([C]1[CH][CH][C](O)[C]([CH]1)OC)N(C)C(=O)[C]2[CH][C]([CH][C]([CH]2)N([O])[O])N([O])[O] |
| SMILES | CCCCNC(=O)[C@@H](N(C(=O)[C]1[CH][C]([CH][C]([CH]1)[N]([O])[O])[N]([O])[O])C)[C]1[CH][CH][C]([C]([CH]1)OC)O |
| Gibbs energy | -1625.258571 |
| Thermal correction to Energy | 0.514895 |
| Thermal correction to Enthalpy | 0.515839 |
| Thermal correction to Gibbs energy | 0.414956 |
