| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C/C(=C\1/C(=O)N=C(N(C1=O)Cc2ccccc2)[O-])/NNC(=O)c3ccccc3O |
| Molar mass | 393.11989 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.95221 |
| Number of basis functions | 469 |
| Zero Point Vibrational Energy | 0.379363 |
| InChI | InChI=1/C20H17N4O5/c1-12(22-23-17(26)14-9-5-6-10-15(14)25)16-18(27)21-20(29)24(19(16)28)11-13-7-3-2-4-8-13/h2-10,22,25H,11H2,1H3,(H,23,26)/b16-12+/f/h23H |
| Number of occupied orbitals | 103 |
| Energy at 0K | -1359.077845 |
| Input SMILES | [O-]C1=NC(=O)/C(=C(\NNC(=O)c2ccccc2O)/C)/C(=O)N1Cc1ccccc1 |
| Number of orbitals | 469 |
| Number of virtual orbitals | 366 |
| Standard InChI | InChI=1S/C20H17N4O5/c1-12(22-23-17(26)14-9-5-6-10-15(14)25)16-18(27)21-20(29)24(19(16)28)11-13-7-3-2-4-8-13/h2-10,22,25H,11H2,1H3,(H,23,26)/b16-12+ |
| Total Energy | -1359.054721 |
| Entropy | 2.751937D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1359.053776 |
| Standard InChI Key | InChIKey=KAUQWKZEMLUAFU-FOWTUZBSSA-N |
| Final Isomeric SMILES | CC(/NNC(=O)[C]1[CH][CH][CH][CH][C]1O)=C2/[C]([O])[N]C(=O)N(C[C]3[CH][CH][CH][CH][CH]3)C2=O |
| SMILES | O=[C]1[N][C]([O])/C(=C(\NNC(=O)[C]2[CH][CH][CH][CH][C]2O)/C)/C(=O)N1C[C]1[CH][CH][CH][CH][CH]1 |
| Gibbs energy | -1359.135825 |
| Thermal correction to Energy | 0.402487 |
| Thermal correction to Enthalpy | 0.403432 |
| Thermal correction to Gibbs energy | 0.321383 |
