| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCOC(=O)[C@H]1C([C@@H]([C@@](N[C@@]1(C(F)(F)F)O)(C(F)(F)F)O)C(=O)OCC)c2ccc(c(c2)[N+](=O)[O-])Cl |
| Molar mass | 552.07341 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.47359 |
| Number of basis functions | 582 |
| Zero Point Vibrational Energy | 0.426936 |
| InChI | InChI=1/C19H21ClF6N2O8/c1-3-35-14(29)12-11(8-5-6-9(20)10(7-8)28(33)34)13(15(30)36-4-2)17(32,19(24,25)26)27-16(12,31)18(21,22)23/h5-7,11-13,27,31-34H,3-4H2,1-2H3/t11-,12-,13-,16+,17-/m1/s1 |
| Number of occupied orbitals | 141 |
| Energy at 0K | -2493.970992 |
| Input SMILES | CCOC(=O)[C@H]1C(c2ccc(c(c2)[N+](=O)[O-])Cl)[C@H](C(=O)OCC)[C@](N[C@]1(O)C(F)(F)F)(O)C(F)(F)F |
| Number of orbitals | 582 |
| Number of virtual orbitals | 441 |
| Standard InChI | InChI=1S/C19H21ClF6N2O8/c1-3-35-14(29)12-11(8-5-6-9(20)10(7-8)28(33)34)13(15(30)36-4-2)17(32,19(24,25)26)27-16(12,31)18(21,22)23/h5-7,11-13,27,31-34H,3-4H2,1-2H3/t11-,12-,13-,16+,17-/m1/s1 |
| Total Energy | -2493.938075 |
| Entropy | 3.415730D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2493.937131 |
| Standard InChI Key | InChIKey=VPNGJYPPYWJOAW-NBPCOJJXSA-N |
| Final Isomeric SMILES | CCOC(=O)[C@H]1[C@@H]([C@H](C(=O)OCC)[C@@](O)(N[C@]1(O)C(F)(F)F)C(F)(F)F)c2ccc(Cl)c(c2)N(O)O |
| SMILES | CCOC(=O)[C@H]1[C@H](c2ccc(c(c2)N(O)O)Cl)[C@H](C(=O)OCC)[C@](N[C@]1(O)C(F)(F)F)(O)C(F)(F)F |
| Gibbs energy | -2494.038971 |
| Thermal correction to Energy | 0.459853 |
| Thermal correction to Enthalpy | 0.460797 |
| Thermal correction to Gibbs energy | 0.358957 |
