| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | COc1ccc(cc1)n2cc(c3c2[C@@H](CC(=O)N3)c4ccc(cc4)O)C(=O)[O-] |
| Molar mass | 377.11375 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.15058 |
| Number of basis functions | 454 |
| Zero Point Vibrational Energy | 0.372856 |
| InChI | InChI=1/C21H17N2O5/c1-28-15-8-4-13(5-9-15)23-11-17(21(26)27)19-20(23)16(10-18(25)22-19)12-2-6-14(24)7-3-12/h2-9,11,16,24H,10H2,1H3,(H,22,25)/t16-/m0/s1/f/h22H |
| Number of occupied orbitals | 99 |
| Energy at 0K | -1288.014533 |
| Input SMILES | COc1ccc(cc1)n1cc(c2c1[C@@H](CC(=O)N2)c1ccc(cc1)O)C(=O)[O-] |
| Number of orbitals | 454 |
| Number of virtual orbitals | 355 |
| Standard InChI | InChI=1S/C21H17N2O5/c1-28-15-8-4-13(5-9-15)23-11-17(21(26)27)19-20(23)16(10-18(25)22-19)12-2-6-14(24)7-3-12/h2-9,11,16,24H,10H2,1H3,(H,22,25)/t16-/m0/s1 |
| Total Energy | -1287.992257 |
| Entropy | 2.622573D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1287.991312 |
| Standard InChI Key | InChIKey=ODPYHIKZMOEXFF-INIZCTEOSA-N |
| Final Isomeric SMILES | CO[C]1[CH][CH][C]([CH][CH]1)N2C=C([C]3NC(=O)C[C@@H]([C]4[CH][CH][C](O)[CH][CH]4)[C]23)C([O])=O |
| SMILES | CO[C]1[CH][CH][C]([CH][CH]1)N1C=[C]([C]2[C]1[C@@H](C[C]([NH]2)=O)[C]1[CH][CH][C]([CH][CH]1)O)[C]([O])=O |
| Gibbs energy | -1288.069504 |
| Thermal correction to Energy | 0.395132 |
| Thermal correction to Enthalpy | 0.396077 |
| Thermal correction to Gibbs energy | 0.317885 |
