| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCCCOc1ccc(cc1C)C(=O)C2=C(C(=O)N([C@H]2c3ccccc3[N+](=O)[O-])CCO)[O-] |
| Molar mass | 453.16618 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.19547 |
| Number of basis functions | 545 |
| Zero Point Vibrational Energy | 0.497122 |
| InChI | InChI=1/C24H25N2O7/c1-3-4-13-33-19-10-9-16(14-15(19)2)22(28)20-21(25(11-12-27)24(30)23(20)29)17-7-5-6-8-18(17)26(31)32/h5-10,14,21,27H,3-4,11-13H2,1-2H3/t21-/m0/s1 |
| Number of occupied orbitals | 120 |
| Energy at 0K | -1555.760016 |
| Input SMILES | CCCCOc1ccc(cc1C)C(=O)C1=C([O-])C(=O)N([C@H]1c1ccccc1[N+](=O)[O-])CCO |
| Number of orbitals | 545 |
| Number of virtual orbitals | 425 |
| Standard InChI | InChI=1S/C24H25N2O7/c1-3-4-13-33-19-10-9-16(14-15(19)2)22(28)20-21(25(11-12-27)24(30)23(20)29)17-7-5-6-8-18(17)26(31)32/h5-10,14,21,27H,3-4,11-13H2,1-2H3/t21-/m0/s1 |
| Total Energy | -1555.730291 |
| Entropy | 3.214154D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1555.729347 |
| Standard InChI Key | InChIKey=ACLVWXQXLMKQLN-NRFANRHFSA-N |
| Final Isomeric SMILES | CCCCO[C]1[CH][CH][C]([CH][C]1C)C(=O)[C]2[C@H]([C]3[CH][CH][CH][CH][C]3N([O])[O])N(CCO)C(=O)C2=O |
| SMILES | CCCCO[C]1[CH][CH][C]([CH][C]1C)[C]([C]1[C](=O)C(=O)N([C@H]1[C]1[CH][CH][CH][CH][C]1[N]([O])[O])CCO)=O |
| Gibbs energy | -1555.825177 |
| Thermal correction to Energy | 0.526847 |
| Thermal correction to Enthalpy | 0.527791 |
| Thermal correction to Gibbs energy | 0.431961 |
