| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1cc(ccc1OCC(C)C)C(=O)C2=C(C(=O)N([C@@H]2c3ccc(cc3)[N+](=O)[O-])CCOCCO)[O-] |
| Molar mass | 497.19239 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 8.20335 |
| Number of basis functions | 598 |
| Zero Point Vibrational Energy | 0.56267 |
| InChI | InChI=1/C26H29N2O8/c1-16(2)15-36-21-9-6-19(14-17(21)3)24(30)22-23(18-4-7-20(8-5-18)28(33)34)27(26(32)25(22)31)10-12-35-13-11-29/h4-9,14,16,23,29H,10-13,15H2,1-3H3/t23-/m1/s1 |
| Number of occupied orbitals | 132 |
| Energy at 0K | -1708.608429 |
| Input SMILES | OCCOCCN1[C@H](c2ccc(cc2)[N+](=O)[O-])C(=C(C1=O)[O-])C(=O)c1ccc(c(c1)C)OCC(C)C |
| Number of orbitals | 598 |
| Number of virtual orbitals | 466 |
| Standard InChI | InChI=1S/C26H29N2O8/c1-16(2)15-36-21-9-6-19(14-17(21)3)24(30)22-23(18-4-7-20(8-5-18)28(33)34)27(26(32)25(22)31)10-12-35-13-11-29/h4-9,14,16,23,29H,10-13,15H2,1-3H3/t23-/m1/s1 |
| Total Energy | -1708.574949 |
| Entropy | 3.571122D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1708.574005 |
| Standard InChI Key | InChIKey=KMERLDFSJLSTGT-HSZRJFAPSA-N |
| Final Isomeric SMILES | C[C]1[CH][C]([CH][CH][C]1OCC(C)C)C(=O)[C]2[C@@H]([C]3[CH][CH][C]([CH][CH]3)N([O])[O])N(CCOCCO)C(=O)C2=O |
| SMILES | OCCOCCN1[C@H]([C]2[CH][CH][C]([CH][CH]2)[N]([O])[O])[C]([C](=O)C1=O)[C](=O)[C]1[CH][CH][C]([C]([CH]1)C)OCC(C)C |
| Gibbs energy | -1708.680478 |
| Thermal correction to Energy | 0.596149 |
| Thermal correction to Enthalpy | 0.597093 |
| Thermal correction to Gibbs energy | 0.490621 |
