| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1cc(c(cc1Cl)OC)NC(=O)[C@@H](C)OC(=O)c2cc(ccc2N)[N+](=O)[O-] |
| Molar mass | 407.08841 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.33888 |
| Number of basis functions | 460 |
| Zero Point Vibrational Energy | 0.378079 |
| InChI | InChI=1/C18H18ClN3O6/c1-9-6-15(16(27-3)8-13(9)19)21-17(23)10(2)28-18(24)12-7-11(22(25)26)4-5-14(12)20/h4-8,10H,20H2,1-3H3,(H,21,23)/t10-/m1/s1/f/h21H |
| Number of occupied orbitals | 106 |
| Energy at 0K | -1763.659275 |
| Input SMILES | COc1cc(Cl)c(cc1NC(=O)[C@H](OC(=O)c1cc(ccc1N)[N+](=O)[O-])C)C |
| Number of orbitals | 460 |
| Number of virtual orbitals | 354 |
| Standard InChI | InChI=1S/C18H18ClN3O6/c1-9-6-15(16(27-3)8-13(9)19)21-17(23)10(2)28-18(24)12-7-11(22(25)26)4-5-14(12)20/h4-8,10H,20H2,1-3H3,(H,21,23)/t10-/m1/s1 |
| Total Energy | -1763.633516 |
| Entropy | 2.937917D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1763.632572 |
| Standard InChI Key | InChIKey=BTHACHQZBDUZOR-SNVBAGLBSA-N |
| Final Isomeric SMILES | CO[C]1[CH][C](Cl)[C](C)[CH][C]1NC(=O)[C@@H](C)OC(=O)[C]2[CH][C]([CH][CH][C]2N)N([O])[O] |
| SMILES | CO[C]1[CH][C]([C]([CH][C]1NC(=O)[C@H](OC(=O)[C]1[CH][C]([CH][CH][C]1[NH2])[N]([O])[O])C)C)Cl |
| Gibbs energy | -1763.720166 |
| Thermal correction to Energy | 0.403838 |
| Thermal correction to Enthalpy | 0.404782 |
| Thermal correction to Gibbs energy | 0.317188 |
