| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc(c(c1)C)[C@@H](C(=O)NC(C)(C)C)N(C(=O)c2cc(ccc2[O-])[N+](=O)[O-])C(C)(C)C |
| Molar mass | 454.2342 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.94568 |
| Number of basis functions | 559 |
| Zero Point Vibrational Energy | 0.579578 |
| InChI | InChI=1/C25H32N3O5/c1-15-9-11-18(16(2)13-15)21(22(30)26-24(3,4)5)27(25(6,7)8)23(31)19-14-17(28(32)33)10-12-20(19)29/h9-14,21H,1-8H3,(H,26,30)/t21-/m0/s1/f/h26H |
| Number of occupied orbitals | 122 |
| Energy at 0K | -1502.380428 |
| Input SMILES | O=C([C@@H](N(C(C)(C)C)C(=O)c1cc(ccc1[O-])[N+](=O)[O-])c1ccc(cc1C)C)NC(C)(C)C |
| Number of orbitals | 559 |
| Number of virtual orbitals | 437 |
| Standard InChI | InChI=1S/C25H32N3O5/c1-15-9-11-18(16(2)13-15)21(22(30)26-24(3,4)5)27(25(6,7)8)23(31)19-14-17(28(32)33)10-12-20(19)29/h9-14,21H,1-8H3,(H,26,30)/t21-/m0/s1 |
| Total Energy | -1502.348859 |
| Entropy | 3.244239D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1502.347915 |
| Standard InChI Key | InChIKey=SMHNMBPDQQOJNS-NRFANRHFSA-N |
| Final Isomeric SMILES | C[C]1[CH][CH][C]([C](C)[CH]1)[C@H](N(C(=O)[C]2[CH][C](C=C[C]2[O])N([O])[O])C(C)(C)C)C(=O)NC(C)(C)C |
| SMILES | O=[C]([NH]C(C)(C)C)[C@@H](N(C(C)(C)C)C(=O)[C]1[CH][C]([CH]=[CH][C]1[O])[N]([O])[O])[C]1[CH][CH][C]([CH][C]1C)C |
| Gibbs energy | -1502.444642 |
| Thermal correction to Energy | 0.611147 |
| Thermal correction to Enthalpy | 0.612091 |
| Thermal correction to Gibbs energy | 0.515364 |
