| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC[C@@H](C(=O)Nc1c(c(c(o1)C)C(=O)OCC)C(=O)N)n2c3ccccc3c(cc2=O)C |
| Molar mass | 439.17434 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.5095 |
| Number of basis functions | 530 |
| Zero Point Vibrational Energy | 0.493722 |
| InChI | InChI=1/C23H25N3O6/c1-5-15(26-16-10-8-7-9-14(16)12(3)11-17(26)27)21(29)25-22-19(20(24)28)18(13(4)32-22)23(30)31-6-2/h7-11,15H,5-6H2,1-4H3,(H2,24,28)(H,25,29)/t15-/m0/s1/f/h25H,24H2 |
| Number of occupied orbitals | 116 |
| Energy at 0K | -1497.633962 |
| Input SMILES | CCOC(=O)c1c(C)oc(c1C(=O)N)NC(=O)[C@@H](n1c(=O)cc(c2c1cccc2)C)CC |
| Number of orbitals | 530 |
| Number of virtual orbitals | 414 |
| Standard InChI | InChI=1S/C23H25N3O6/c1-5-15(26-16-10-8-7-9-14(16)12(3)11-17(26)27)21(29)25-22-19(20(24)28)18(13(4)32-22)23(30)31-6-2/h7-11,15H,5-6H2,1-4H3,(H2,24,28)(H,25,29)/t15-/m0/s1 |
| Total Energy | -1497.60471 |
| Entropy | 3.164682D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1497.603766 |
| Standard InChI Key | InChIKey=VOWLFKZEWOTLGD-HNNXBMFYSA-N |
| Final Isomeric SMILES | CCOC(=O)C1=C(C)O[C](NC(=O)[C@H](CC)N2[C]3[CH][CH][CH][CH][C]3C(=CC2=O)C)[C]1C(N)=O |
| SMILES | CCOC(=O)[C]1=C(C)O[C]([C]1[C]([NH2])=O)NC(=O)[C@@H](N1[C](=O)[CH]=[C]([C]2[C]1[CH][CH][CH][CH]2)C)CC |
| Gibbs energy | -1497.698121 |
| Thermal correction to Energy | 0.522973 |
| Thermal correction to Enthalpy | 0.523918 |
| Thermal correction to Gibbs energy | 0.429563 |
