| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1cc(c(cc1C(=O)[O-])OCC(=O)Nc2cc(ccc2Cl)S(=O)(=O)N3CCOCC3)[N+](=O)[O-] |
| Molar mass | 498.0374 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.76255 |
| Number of basis functions | 537 |
| Zero Point Vibrational Energy | 0.392697 |
| InChI | InChI=1/C19H17ClN3O9S/c20-14-3-2-13(33(29,30)22-5-7-31-8-6-22)10-15(14)21-18(24)11-32-17-9-12(19(25)26)1-4-16(17)23(27)28/h1-4,9-10H,5-8,11H2,(H,21,24)/f/h21H |
| Number of occupied orbitals | 129 |
| Energy at 0K | -2422.94934 |
| Input SMILES | O=C(Nc1cc(ccc1Cl)S(=O)(=O)N1CCOCC1)COc1cc(ccc1[N+](=O)[O-])C(=O)[O-] |
| Number of orbitals | 537 |
| Number of virtual orbitals | 408 |
| Standard InChI | InChI=1S/C19H17ClN3O9S/c20-14-3-2-13(33(29,30)22-5-7-31-8-6-22)10-15(14)21-18(24)11-32-17-9-12(19(25)26)1-4-16(17)23(27)28/h1-4,9-10H,5-8,11H2,(H,21,24) |
| Total Energy | -2422.921317 |
| Entropy | 3.204461D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2422.920373 |
| Standard InChI Key | InChIKey=XLMNIYLMQBXPLT-UHFFFAOYSA-N |
| Final Isomeric SMILES | [O]N([O])[C]1[CH][CH][C]([CH][C]1OCC(=O)N[C]2[CH][C]([CH][CH][C]2Cl)[S]([O])(=O)N3CCOCC3)C([O])=O |
| SMILES | O=C(N[C]1[CH][C]([CH][CH][C]1Cl)[S@@]([O])(=O)N1CCOCC1)CO[C]1[CH][C]([CH][CH][C]1[N]([O])[O])[C]([O])=O |
| Gibbs energy | -2423.015914 |
| Thermal correction to Energy | 0.420719 |
| Thermal correction to Enthalpy | 0.421663 |
| Thermal correction to Gibbs energy | 0.326123 |
