| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCOc1ccc(cc1)NC(=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 | 8.74295 |
| Number of basis functions | 578 |
| Zero Point Vibrational Energy | 0.440738 |
| InChI | InChI=1/C22H19N6O8/c1-3-36-13-7-4-11(5-8-13)24-21(31)19(29)16(18(27-23)22(32)35-2)17-20(30)26-15-10-12(28(33)34)6-9-14(15)25-17/h4-10,16H,3,23H2,1-2H3,(H,24,31)/b27-18+/t16-/m0/s1/f/h24H |
| Number of occupied orbitals | 129 |
| Energy at 0K | -1769.241271 |
| Input SMILES | CCOc1ccc(cc1)NC(=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/c1-3-36-13-7-4-11(5-8-13)24-21(31)19(29)16(18(27-23)22(32)35-2)17-20(30)26-15-10-12(28(33)34)6-9-14(15)25-17/h4-10,16H,3,23H2,1-2H3,(H,24,31)/b27-18+/t16-/m0/s1 |
| Total Energy | -1769.210781 |
| Entropy | 3.299145D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1769.209837 |
| Standard InChI Key | InChIKey=SWYYPROEOWLLOG-KDDXFAOSSA-N |
| Final Isomeric SMILES | CCO[C]1[CH][CH][C]([CH][CH]1)NC(=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][C]([CH][CH]1)NC(=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 | -1769.308201 |
| Thermal correction to Energy | 0.471228 |
| Thermal correction to Enthalpy | 0.472173 |
| Thermal correction to Gibbs energy | 0.373809 |
