| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCOc1cc(ccc1OC(=O)c2cccc(c2)[N+](=O)[O-])[C@@H](c3c(n[nH]c3[O-])C)C4=C(N=N[C@@H]4O)C |
| Molar mass | 492.15192 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 6.90755 |
| Number of basis functions | 584 |
| Zero Point Vibrational Energy | 0.477621 |
| InChI | InChI=1/C24H22N5O7/c1-4-35-18-11-14(8-9-17(18)36-24(32)15-6-5-7-16(10-15)29(33)34)21(19-12(2)25-27-22(19)30)20-13(3)26-28-23(20)31/h5-11,21-22,30H,4H2,1-3H3,(H,26,28)/t21-,22-/m1/s1/f/h28H |
| Number of occupied orbitals | 129 |
| Energy at 0K | -1717.305179 |
| Input SMILES | CCOc1cc(ccc1OC(=O)c1cccc(c1)[N+](=O)[O-])[C@@H](c1c([O-])[nH]nc1C)C1=C(C)N=N[C@@H]1O |
| Number of orbitals | 584 |
| Number of virtual orbitals | 455 |
| Standard InChI | InChI=1S/C24H22N5O7/c1-4-35-18-11-14(8-9-17(18)36-24(32)15-6-5-7-16(10-15)29(33)34)21(19-12(2)25-27-22(19)30)20-13(3)26-28-23(20)31/h5-11,21-22,30H,4H2,1-3H3,(H,26,28)/t21-,22-/m1/s1 |
| Total Energy | -1717.274418 |
| Entropy | 3.325776D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1717.273473 |
| Standard InChI Key | InChIKey=XFKCUXVTCGWTFN-FGZHOGPDSA-N |
| Final Isomeric SMILES | CCO[C]1[CH][C]([CH][CH][C]1OC(=O)[C]2[CH][CH][CH][C]([CH]2)N([O])[O])[C@@H]([C]3[C](C)[N]N[C]3[O])C4=C(C)N=N[C@@H]4O |
| SMILES | CCO[C]1[CH][C]([CH][CH][C]1OC(=O)[C]1[CH][CH][CH][C]([CH]1)[N]([O])[O])[C@@H]([C]1[C]([N]N[C]1[O])C)C1=C(C)N=N[C@@H]1O |
| Gibbs energy | -1717.372631 |
| Thermal correction to Energy | 0.508382 |
| Thermal correction to Enthalpy | 0.509326 |
| Thermal correction to Gibbs energy | 0.410169 |
