| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc2c(c1)c(c(c(=O)o2)/C=N/[C@H](CC3=c4ccccc4=[NH+]C3)C(=O)[O-])[O-] |
| Molar mass | 375.0981 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.33725 |
| Number of basis functions | 450 |
| Zero Point Vibrational Energy | 0.350114 |
| InChI | InChI=1/C21H15N2O5/c24-18-12-5-1-4-8-17(12)28-20(27)13(18)10-23-16(19(25)26)9-21(23)11-22-15-7-3-2-6-14(15)21/h1-8,10,16,22H,9,11H2/t16-,21+/m1/s1 |
| Number of occupied orbitals | 98 |
| Energy at 0K | -1286.879672 |
| Input SMILES | [O-]C(=O)[C@@H](CC1=c2ccccc2=[NH+]C1)/N=C/c1c(=O)oc2c(c1[O-])cccc2 |
| Number of orbitals | 450 |
| Number of virtual orbitals | 352 |
| Standard InChI | InChI=1S/C21H15N2O5/c24-18-12-5-1-4-8-17(12)28-20(27)13(18)10-23-16(19(25)26)9-21(23)11-22-15-7-3-2-6-14(15)21/h1-8,10,16,22H,9,11H2/t16-,21+/m1/s1 |
| Total Energy | -1286.859221 |
| Entropy | 2.467114D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1286.858277 |
| Standard InChI Key | InChIKey=XWUUAGIMAIXZTD-IERDGZPVSA-N |
| Final Isomeric SMILES | [O]C(=O)[C@H]1C[C@@]2(CN[C]3[CH][CH][CH][CH][C]23)N1[CH][C]4C(=O)O[C]5[CH][CH][CH][CH][C]5C4=O |
| SMILES | O=[C]([O])[C@H]1C[C@]2([N]1[CH][C]1[C](=O)O[C]3[C]([CH][CH][CH][CH]3)[C]1=O)CN[C]1[C]2[CH][CH][CH][CH]1 |
| Gibbs energy | -1286.931834 |
| Thermal correction to Energy | 0.370565 |
| Thermal correction to Enthalpy | 0.371509 |
| Thermal correction to Gibbs energy | 0.297953 |
