| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCOc1ccccc1NC(=O)C(=O)[C@@H](c2c(nc3cc(ccc3n2)[N+](=O)[O-])[O-])/C(=N\N)/C(=O)OC |
| Molar mass | 495.12644 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 8.7337 |
| Number of basis functions | 578 |
| Zero Point Vibrational Energy | 0.44097 |
| InChI | InChI=1/C22H19N6O8/c1-3-36-15-7-5-4-6-13(15)25-21(31)19(29)16(18(27-23)22(32)35-2)17-20(30)26-14-10-11(28(33)34)8-9-12(14)24-17/h4-10,16H,3,23H2,1-2H3,(H,25,31)/b27-18+/t16-/m0/s1/f/h25H |
| Number of occupied orbitals | 129 |
| Energy at 0K | -1769.241949 |
| Input SMILES | CCOc1ccccc1NC(=O)C(=O)[C@@H](c1nc2ccc(cc2nc1[O-])[N+](=O)[O-])/C(=N\N)/C(=O)OC |
| Number of orbitals | 578 |
| Number of virtual orbitals | 449 |
| Standard InChI | InChI=1S/C22H19N6O8/c1-3-36-15-7-5-4-6-13(15)25-21(31)19(29)16(18(27-23)22(32)35-2)17-20(30)26-14-10-11(28(33)34)8-9-12(14)24-17/h4-10,16H,3,23H2,1-2H3,(H,25,31)/b27-18+/t16-/m0/s1 |
| Total Energy | -1769.211513 |
| Entropy | 3.284588D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1769.210569 |
| Standard InChI Key | InChIKey=FBAJDMWYLAPIPQ-KDDXFAOSSA-N |
| Final Isomeric SMILES | CCO[C]1[CH][CH][CH][CH][C]1NC(=O)C(=O)[C@@H](C2=N[C]3[CH][CH][C]([CH][C]3[N][C]2[O])N([O])[O])\C(=N/N)C(=O)OC |
| SMILES | CCO[C]1[CH][CH][CH][CH][C]1NC(=O)C(=O)[C@@H](C1=N[C]2[CH][CH][C]([CH][C]2[N][C]1[O])[N]([O])[O])/C(=N\N)/C(=O)OC |
| Gibbs energy | -1769.308499 |
| Thermal correction to Energy | 0.471406 |
| Thermal correction to Enthalpy | 0.47235 |
| Thermal correction to Gibbs energy | 0.37442 |
