| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCC(C)(C)[C@@H]1CCc2c(c3cc(c4ccccc4c3o2)[N-]S(=O)(=O)c5cc(ccc5Cl)[N+](=O)[O-])C1 |
| Molar mass | 525.1251 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 7.47736 |
| Number of basis functions | 600 |
| Zero Point Vibrational Energy | 0.523746 |
| InChI | InChI=1/C27H26ClN2O5S/c1-4-27(2,3)16-9-12-24-20(13-16)21-15-23(18-7-5-6-8-19(18)26(21)35-24)29-36(33,34)25-14-17(30(31)32)10-11-22(25)28/h5-8,10-11,14-16H,4,9,12-13H2,1-3H3/t16-/m1/s1 |
| Number of occupied orbitals | 138 |
| Energy at 0K | -2377.111603 |
| Input SMILES | CCC([C@@H]1CCc2c(C1)c1cc([N-]S(=O)(=O)c3cc(ccc3Cl)[N+](=O)[O-])c3c(c1o2)cccc3)(C)C |
| Number of orbitals | 600 |
| Number of virtual orbitals | 462 |
| Standard InChI | InChI=1S/C27H26ClN2O5S/c1-4-27(2,3)16-9-12-24-20(13-16)21-15-23(18-7-5-6-8-19(18)26(21)35-24)29-36(33,34)25-14-17(30(31)32)10-11-22(25)28/h5-8,10-11,14-16H,4,9,12-13H2,1-3H3/t16-/m1/s1 |
| Total Energy | -2377.08167 |
| Entropy | 3.213517D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2377.080726 |
| Standard InChI Key | InChIKey=RIWPLBZUWGLEDY-MRXNPFEDSA-N |
| Final Isomeric SMILES | CCC(C)(C)[C@@H]1CCC2=C(C1)[C]3[CH][C]([N][S]([O])([O])[C]4[CH][C]([CH][CH][C]4Cl)N([O])[O])[C]5[CH][CH][CH][CH][C]5[C]3O2 |
| SMILES | CCC([C@@H]1CCC2=[C]([C]3[CH][C]([N][S]([O])([O])[C]4[CH][C]([CH][CH][C]4Cl)[N]([O])[O])[C]4[C]([C]3O2)[CH][CH][CH][CH]4)C1)(C)C |
| Gibbs energy | -2377.176537 |
| Thermal correction to Energy | 0.553679 |
| Thermal correction to Enthalpy | 0.554623 |
| Thermal correction to Gibbs energy | 0.458812 |
