| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc(c2=C(C(=O)[NH+]=c12)NNC(=O)/C(=C/c3ccc(cc3)[N+](=O)[O-])/NC(=O)c4ccccc4)Cl |
| Molar mass | 504.10747 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 8.16934 |
| Number of basis functions | 582 |
| Zero Point Vibrational Energy | 0.443813 |
| InChI | InChI=1/C25H22ClN5O5/c1-14-7-12-18(26)20-21(14)28-25(34)22(20)29-30-24(33)19(27-23(32)16-5-3-2-4-6-16)13-15-8-10-17(11-9-15)31(35)36/h2-13,22,29,35-36H,1H3,(H,27,32)(H,28,34)(H,30,33)/b19-13-/t22-/m1/s1/f/h27-28,30H |
| Number of occupied orbitals | 130 |
| Energy at 0K | -2063.05042 |
| Input SMILES | O=C(/C(=C/c1ccc(cc1)[N+](=O)[O-])/NC(=O)c1ccccc1)NNC1=c2c(Cl)ccc(c2=[NH+]C1=O)C |
| Number of orbitals | 582 |
| Number of virtual orbitals | 452 |
| Standard InChI | InChI=1S/C25H22ClN5O5/c1-14-7-12-18(26)20-21(14)28-25(34)22(20)29-30-24(33)19(27-23(32)16-5-3-2-4-6-16)13-15-8-10-17(11-9-15)31(35)36/h2-13,22,29,35-36H,1H3,(H,27,32)(H,28,34)(H,30,33)/b19-13-/t22-/m1/s1 |
| Total Energy | -2063.02106 |
| Entropy | 3.236961D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2063.020116 |
| Standard InChI Key | InChIKey=IRPQDPLHNLYDAE-DUBROFONSA-N |
| Final Isomeric SMILES | Cc1ccc(Cl)c2[C@@H](NNC(=O)\C(NC(=O)c3ccccc3)=C\c4ccc(cc4)N(O)O)C(=O)Nc12 |
| SMILES | O=C1Nc2c([C@H]1NNC(=O)/C(=C/c1ccc(cc1)N(O)O)/NC(=O)c1ccccc1)c(Cl)ccc2C |
| Gibbs energy | -2063.116626 |
| Thermal correction to Energy | 0.473173 |
| Thermal correction to Enthalpy | 0.474117 |
| Thermal correction to Gibbs energy | 0.377608 |
