| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1cc(ccc1C(=O)N/N=C(\[C@@H]2C(=O)[NH+]=c3ccc(cc3=[NH+]2)Cl)/[C@@H]([C@@H](CO)O)O)[N+](=O)[O-] |
| Molar mass | 463.08948 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 5.79571 |
| Number of basis functions | 520 |
| Zero Point Vibrational Energy | 0.406604 |
| InChI | InChI=1/C19H18ClN5O7/c20-10-3-6-12-13(7-10)21-16(19(30)22-12)15(17(28)14(27)8-26)23-24-18(29)9-1-4-11(5-2-9)25(31)32/h1-7,14,16-17,21,26-28H,8H2,(H,22,30)(H,24,29)/b23-15+/t14-,16-,17-/m1/s1/f/h22,24H |
| Number of occupied orbitals | 119 |
| Energy at 0K | -1984.542827 |
| Input SMILES | OC[C@H]([C@H](/C(=N/NC(=O)c1ccc(cc1)[N+](=O)[O-])/[C@H]1[NH+]=c2cc(Cl)ccc2=[NH+]C1=O)O)O |
| Number of orbitals | 520 |
| Number of virtual orbitals | 401 |
| Standard InChI | InChI=1S/C19H18ClN5O7/c20-10-3-6-12-13(7-10)21-16(19(30)22-12)15(17(28)14(27)8-26)23-24-18(29)9-1-4-11(5-2-9)25(31)32/h1-7,14,16-17,21,26-28H,8H2,(H,22,30)(H,24,29)/b23-15+/t14-,16-,17-/m1/s1 |
| Total Energy | -1984.515802 |
| Entropy | 2.961597D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1984.514857 |
| Standard InChI Key | InChIKey=FWFPMTNPAKPBJT-JDNCNPATSA-N |
| Final Isomeric SMILES | [O][C](N/N=C(/[C@H](O)[C@H](O)CO)[C@H]1N[C]2C=C(Cl)C=C[C]2NC1=O)[C]3[CH][CH][C]([CH][CH]3)N([O])[O] |
| SMILES | OC[C@H]([C@H](/C(=N/N[C]([O])[C]1[CH][CH][C]([CH][CH]1)[N]([O])[O])/[C@H]1[NH][C]2[CH]=[C]([Cl])C=[CH][C]2[NH]C1=O)O)O |
| Gibbs energy | -1984.603157 |
| Thermal correction to Energy | 0.433629 |
| Thermal correction to Enthalpy | 0.434573 |
| Thermal correction to Gibbs energy | 0.346274 |
