| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1cc(c(cc1C(=O)[O-])N2[C@@H](C(=C(C2=O)[O-])C(=O)C3CC3)c4cc(ccc4Cl)[N+](=O)[O-])Cl |
| Molar mass | 474.00216 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 8.18076 |
| Number of basis functions | 512 |
| Zero Point Vibrational Energy | 0.322086 |
| InChI | InChI=1/C21H12Cl2N2O7/c22-13-6-4-11(25(31)32)8-12(13)17-16(18(26)9-1-2-9)19(27)20(28)24(17)15-7-10(21(29)30)3-5-14(15)23/h3-9,17H,1-2H2/t17-/m1/s1 |
| Number of occupied orbitals | 122 |
| Energy at 0K | -2353.674531 |
| Input SMILES | Clc1ccc(cc1N1C(=O)C(=C([C@H]1c1cc(ccc1Cl)[N+](=O)[O-])C(=O)C1CC1)[O-])C(=O)[O-] |
| Number of orbitals | 512 |
| Number of virtual orbitals | 390 |
| Standard InChI | InChI=1S/C21H12Cl2N2O7/c22-13-6-4-11(25(31)32)8-12(13)17-16(18(26)9-1-2-9)19(27)20(28)24(17)15-7-10(21(29)30)3-5-14(15)23/h3-9,17H,1-2H2/t17-/m1/s1 |
| Total Energy | -2353.648405 |
| Entropy | 2.950562D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2353.64746 |
| Standard InChI Key | InChIKey=WYBLISIRQUKBSH-QGZVFWFLSA-N |
| Final Isomeric SMILES | [O]N([O])[C]1[CH][CH][C](Cl)[C]([CH]1)[C@@H]2[C](C(=O)C3CC3)C(=O)C(=O)N2[C]4[CH][C]([CH][CH][C]4Cl)C([O])=O |
| SMILES | Cl[C]1[CH][CH][C]([CH][C]1N1C(=O)[C]([C]([C](=O)C2CC2)[C@H]1[C]1[CH][C]([CH][CH][C]1Cl)[N]([O])[O])=O)[C]([O])=O |
| Gibbs energy | -2353.735431 |
| Thermal correction to Energy | 0.348212 |
| Thermal correction to Enthalpy | 0.349156 |
| Thermal correction to Gibbs energy | 0.261185 |
