| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[NH+](C)[C@@H]1[C@@H]2C[C@@H]3C(=C)c4cccc(c4C(=O)[C@@]3(C(=O)[C@@]2(C(=C(C1=O)C(=O)N)[O-])O)Cl)O |
| Molar mass | 460.10373 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.18596 |
| Number of basis functions | 526 |
| Zero Point Vibrational Energy | 0.445334 |
| InChI | InChI=1/C22H21ClN2O7/c1-8-9-5-4-6-12(26)13(9)17(28)21(23)10(8)7-11-15(25(2)3)16(27)14(19(24)30)18(29)22(11,32)20(21)31/h4-6,10-11,15,25-26,32H,1,7H2,2-3H3,(H2,24,30)/t10-,11+,15-,21+,22-/m1/s1/f/h24H2 |
| Number of occupied orbitals | 120 |
| Energy at 0K | -1937.248042 |
| Input SMILES | NC(=O)C1=C([O-])[C@@]2([C@H]([C@H](C1=O)[NH+](C)C)C[C@H]1[C@](C2=O)(Cl)C(=O)c2c(C1=C)cccc2O)O |
| Number of orbitals | 526 |
| Number of virtual orbitals | 406 |
| Standard InChI | InChI=1S/C22H21ClN2O7/c1-8-9-5-4-6-12(26)13(9)17(28)21(23)10(8)7-11-15(25(2)3)16(27)14(19(24)30)18(29)22(11,32)20(21)31/h4-6,10-11,15,25-26,32H,1,7H2,2-3H3,(H2,24,30)/t10-,11+,15-,21+,22-/m1/s1 |
| Total Energy | -1937.221725 |
| Entropy | 2.750998D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1937.220781 |
| Standard InChI Key | InChIKey=GCMWKNKXZDBPIM-SSJIEYJDSA-N |
| Final Isomeric SMILES | C[NH](C)[C@H]1[C]([O])[C](C(N)=O)C(=O)[C@]2(O)[C@H]1C[C@@H]3C(=C)[C]4[CH][CH][CH][C](O)[C]4C(=O)[C@]3(Cl)C2=O |
| SMILES | C=C1[C]2[CH][CH][CH][C]([C]2C(=O)[C@]2([C@@H]1C[C@H]1[C@@H]([NH](C)C)[C]([O])[C](C(=O)[C@]1(C2=O)O)C(=O)N)Cl)O |
| Gibbs energy | -1937.302802 |
| Thermal correction to Energy | 0.47165 |
| Thermal correction to Enthalpy | 0.472594 |
| Thermal correction to Gibbs energy | 0.390574 |
