| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCOc1cc(ccc1O)[C@H]2C(=C(N=C3N2NN=[NH+]3)C(=O)OC)C(=O)c4ccc(cc4)C |
| Molar mass | 436.16209 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 8.6205 |
| Number of basis functions | 524 |
| Zero Point Vibrational Energy | 0.457852 |
| InChI | InChI=1/C22H22N5O5/c1-4-32-16-11-14(9-10-15(16)28)19-17(20(29)13-7-5-12(2)6-8-13)18(21(30)31-3)23-22-24-25-26-27(19)22/h5-11,19,28H,4H2,1-3H3,(H2,23,24,26)/t19-/m0/s1/f/h24,26H |
| Number of occupied orbitals | 114 |
| Energy at 0K | -1491.66758 |
| Input SMILES | CCOc1cc(ccc1O)[C@H]1C(=C(N=C2N1NN=[NH+]2)C(=O)OC)C(=O)c1ccc(cc1)C |
| Number of orbitals | 524 |
| Number of virtual orbitals | 410 |
| Standard InChI | InChI=1S/C22H22N5O5/c1-4-32-16-11-14(9-10-15(16)28)19-17(20(29)13-7-5-12(2)6-8-13)18(21(30)31-3)23-22-24-25-26-27(19)22/h5-11,19,28H,4H2,1-3H3,(H2,23,24,26)/t19-/m0/s1 |
| Total Energy | -1491.639475 |
| Entropy | 3.120174D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1491.638531 |
| Standard InChI Key | InChIKey=ZNLSZQYUGAMWHT-IBGZPJMESA-N |
| Final Isomeric SMILES | CCO[C]1[CH][C]([CH][CH][C]1O)[C@@H]2N3N[N]NC3=NC(=C2C(=O)[C]4[CH][CH][C](C)[CH][CH]4)C(=O)OC |
| SMILES | CCO[C]1[CH][C]([CH][CH][C]1O)[C@@H]1N2[NH][N][NH]C2=NC(=C1C(=O)[C]1[CH][CH][C]([CH][CH]1)C)C(=O)OC |
| Gibbs energy | -1491.731559 |
| Thermal correction to Energy | 0.485957 |
| Thermal correction to Enthalpy | 0.486901 |
| Thermal correction to Gibbs energy | 0.393873 |
