| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1cccc(c1)C(=O)N/N=C(\[C@@H]2C(=O)[NH+]=c3ccccc3=[NH+]2)/[C@@H]([C@@H](CO)O)O |
| Molar mass | 398.15902 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 5.59543 |
| Number of basis functions | 479 |
| Zero Point Vibrational Energy | 0.442613 |
| InChI | InChI=1/C20H22N4O5/c1-11-5-4-6-12(9-11)19(28)24-23-16(18(27)15(26)10-25)17-20(29)22-14-8-3-2-7-13(14)21-17/h2-9,15,17-18,21,25-27H,10H2,1H3,(H,22,29)(H,24,28)/b23-16+/t15-,17-,18-/m1/s1/f/h22,24H |
| Number of occupied orbitals | 104 |
| Energy at 0K | -1361.205448 |
| Input SMILES | OC[C@H]([C@H](/C(=N/NC(=O)c1cccc(c1)C)/[C@H]1[NH+]=c2ccccc2=[NH+]C1=O)O)O |
| Number of orbitals | 479 |
| Number of virtual orbitals | 375 |
| Standard InChI | InChI=1S/C20H22N4O5/c1-11-5-4-6-12(9-11)19(28)24-23-16(18(27)15(26)10-25)17-20(29)22-14-8-3-2-7-13(14)21-17/h2-9,15,17-18,21,25-27H,10H2,1H3,(H,22,29)(H,24,28)/b23-16+/t15-,17-,18-/m1/s1 |
| Total Energy | -1361.180265 |
| Entropy | 2.772028D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1361.179321 |
| Standard InChI Key | InChIKey=SFJACMYWMXORBL-KTXYOUADSA-N |
| Final Isomeric SMILES | C[C]1[CH][CH][CH][C]([CH]1)[C]([O])N/N=C(/[C@H](O)[C@H](O)CO)[C@H]2N[C]3C=CC=C[C]3NC2=O |
| SMILES | OC[C@H]([C@H](/C(=N/N[C]([O])[C]1[CH][CH][CH][C]([CH]1)C)/[C@H]1[NH][C]2C=CC=[CH][C]2[NH]C1=O)O)O |
| Gibbs energy | -1361.261969 |
| Thermal correction to Energy | 0.467796 |
| Thermal correction to Enthalpy | 0.46874 |
| Thermal correction to Gibbs energy | 0.386092 |
