| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCOc1ccc(cc1)O[C@H](C)C(=O)NNC(=O)CCc2nc(no2)c3ccc(cc3)Cl |
| Molar mass | 458.1357 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.52473 |
| Number of basis functions | 530 |
| Zero Point Vibrational Energy | 0.465881 |
| InChI | InChI=1/C22H23ClN4O5/c1-3-30-17-8-10-18(11-9-17)31-14(2)22(29)26-25-19(28)12-13-20-24-21(27-32-20)15-4-6-16(23)7-5-15/h4-11,14H,3,12-13H2,1-2H3,(H,25,28)(H,26,29)/t14-/m1/s1/f/h25-26H |
| Number of occupied orbitals | 120 |
| Energy at 0K | -1897.587779 |
| Input SMILES | CCOc1ccc(cc1)O[C@@H](C(=O)NNC(=O)CCc1onc(n1)c1ccc(cc1)Cl)C |
| Number of orbitals | 530 |
| Number of virtual orbitals | 410 |
| Standard InChI | InChI=1S/C22H23ClN4O5/c1-3-30-17-8-10-18(11-9-17)31-14(2)22(29)26-25-19(28)12-13-20-24-21(27-32-20)15-4-6-16(23)7-5-15/h4-11,14H,3,12-13H2,1-2H3,(H,25,28)(H,26,29)/t14-/m1/s1 |
| Total Energy | -1897.558877 |
| Entropy | 3.326614D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1897.557933 |
| Standard InChI Key | InChIKey=CNRANBLKKCWJJJ-CQSZACIVSA-N |
| Final Isomeric SMILES | CCO[C]1[CH][CH][C]([CH][CH]1)O[C@H](C)C(=O)NNC(=O)CCC2=N[C]([N]O2)[C]3[CH][CH][C](Cl)[CH][CH]3 |
| SMILES | CCO[C]1[CH][CH][C]([CH][CH]1)O[C@@H](C(=O)NNC(=O)CCC1=[N][C]([N]O1)[C]1[CH][CH][C]([CH][CH]1)Cl)C |
| Gibbs energy | -1897.657116 |
| Thermal correction to Energy | 0.494784 |
| Thermal correction to Enthalpy | 0.495728 |
| Thermal correction to Gibbs energy | 0.396544 |
