| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCCOC(=O)c1ccccc1c2ccc(o2)/C=N\NC(=O)[C@H](C(C)C)NC(=O)c3ccc(cc3)Cl |
| Molar mass | 509.17175 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.31439 |
| Number of basis functions | 600 |
| Zero Point Vibrational Energy | 0.551939 |
| InChI | InChI=1/C27H28ClN3O5/c1-4-15-35-27(34)22-8-6-5-7-21(22)23-14-13-20(36-23)16-29-31-26(33)24(17(2)3)30-25(32)18-9-11-19(28)12-10-18/h5-14,16-17,24H,4,15H2,1-3H3,(H,30,32)(H,31,33)/b29-16-/t24-/m0/s1/f/h30-31H |
| Number of occupied orbitals | 134 |
| Energy at 0K | -2035.352002 |
| Input SMILES | CCCOC(=O)c1ccccc1c1ccc(o1)/C=N\NC(=O)[C@H](C(C)C)NC(=O)c1ccc(cc1)Cl |
| Number of orbitals | 600 |
| Number of virtual orbitals | 466 |
| Standard InChI | InChI=1S/C27H28ClN3O5/c1-4-15-35-27(34)22-8-6-5-7-21(22)23-14-13-20(36-23)16-29-31-26(33)24(17(2)3)30-25(32)18-9-11-19(28)12-10-18/h5-14,16-17,24H,4,15H2,1-3H3,(H,30,32)(H,31,33)/b29-16-/t24-/m0/s1 |
| Total Energy | -2035.319262 |
| Entropy | 3.472447D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2035.318318 |
| Standard InChI Key | InChIKey=KYIUNRMGGGIRDY-ABZYITTCSA-N |
| Final Isomeric SMILES | CCCOC(=O)[C]1[CH][CH][CH][CH][C]1c2oc(cc2)\C=N/NC(=O)[C@@H](NC(=O)[C]3[CH][CH][C](Cl)[CH][CH]3)C(C)C |
| SMILES | CCCOC(=O)[C]1[CH][CH][CH][CH][C]1C1=[CH][CH]=C(O1)/C=N\NC(=O)[C@H](C(C)C)NC(=O)[C]1[CH][CH][C]([CH][CH]1)Cl |
| Gibbs energy | -2035.421849 |
| Thermal correction to Energy | 0.584679 |
| Thermal correction to Enthalpy | 0.585623 |
| Thermal correction to Gibbs energy | 0.482091 |
