| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCOc1ccc(cc1OC)[C@@H]2CC3=C([C@H](CC(=O)N3)c4cc(c(c(c4)OCC)[O-])[N+](=O)[O-])C(=O)C2 |
| Molar mass | 495.17674 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 8.47029 |
| Number of basis functions | 594 |
| Zero Point Vibrational Energy | 0.540074 |
| InChI | InChI=1/C26H27N2O8/c1-4-35-21-7-6-14(11-22(21)34-3)15-8-18-25(20(29)10-15)17(13-24(30)27-18)16-9-19(28(32)33)26(31)23(12-16)36-5-2/h6-7,9,11-12,15,17H,4-5,8,10,13H2,1-3H3,(H,27,30)/t15-,17-/m1/s1/f/h27H |
| Number of occupied orbitals | 131 |
| Energy at 0K | -1707.454364 |
| Input SMILES | CCOc1ccc(cc1OC)[C@H]1CC(=O)C2=C(C1)NC(=O)C[C@@H]2c1cc(OCC)c(c(c1)[N+](=O)[O-])[O-] |
| Number of orbitals | 594 |
| Number of virtual orbitals | 463 |
| Standard InChI | InChI=1S/C26H27N2O8/c1-4-35-21-7-6-14(11-22(21)34-3)15-8-18-25(20(29)10-15)17(13-24(30)27-18)16-9-19(28(32)33)26(31)23(12-16)36-5-2/h6-7,9,11-12,15,17H,4-5,8,10,13H2,1-3H3,(H,27,30)/t15-,17-/m1/s1 |
| Total Energy | -1707.422541 |
| Entropy | 3.386852D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1707.421596 |
| Standard InChI Key | InChIKey=NQYAGLVAFMLKRM-NVXWUHKLSA-N |
| Final Isomeric SMILES | CCO[C]1[CH][CH][C]([CH][C]1OC)[C@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3C4=C[C](N([O])[O])C(=O)C(=C4)OCC |
| SMILES | CCOC1=[CH][C](=[CH][C]([C]1=O)[N]([O])[O])[C@H]1CC(=O)NC2=C1C(=O)C[C@@H](C2)[C]1[CH][CH][C]([C]([CH]1)OC)OCC |
| Gibbs energy | -1707.522575 |
| Thermal correction to Energy | 0.571897 |
| Thermal correction to Enthalpy | 0.572841 |
| Thermal correction to Gibbs energy | 0.471863 |
