| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1c(c([nH]c1C(=O)O[C@H](C)C(=O)Nc2ccccc2C#N)C)C(=O)OC(C)C |
| Molar mass | 397.16377 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.65752 |
| Number of basis functions | 481 |
| Zero Point Vibrational Energy | 0.448194 |
| InChI | InChI=1/C21H23N3O5/c1-11(2)28-20(26)17-12(3)18(23-13(17)4)21(27)29-14(5)19(25)24-16-9-7-6-8-15(16)10-22/h6-9,11,14,23H,1-5H3,(H,24,25)/t14-/m1/s1/f/h24H |
| Number of occupied orbitals | 105 |
| Energy at 0K | -1345.92173 |
| Input SMILES | N#Cc1ccccc1NC(=O)[C@H](OC(=O)c1[nH]c(c(c1C)C(=O)OC(C)C)C)C |
| Number of orbitals | 481 |
| Number of virtual orbitals | 376 |
| Standard InChI | InChI=1S/C21H23N3O5/c1-11(2)28-20(26)17-12(3)18(23-13(17)4)21(27)29-14(5)19(25)24-16-9-7-6-8-15(16)10-22/h6-9,11,14,23H,1-5H3,(H,24,25)/t14-/m1/s1 |
| Total Energy | -1345.893985 |
| Entropy | 3.067617D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1345.893041 |
| Standard InChI Key | InChIKey=JIQPGOCLUVYYJD-CQSZACIVSA-N |
| Final Isomeric SMILES | C[C]1N[C]([C](C)[C]1C(=O)OC(C)C)C(=O)O[C@H](C)C(=O)N[C]2[CH][CH][CH][CH][C]2C#N |
| SMILES | N#C[C]1[CH][CH][CH][CH][C]1NC(=O)[C@H](OC(=O)[C]1[C]([C]([C]([NH]1)C)C(=O)OC(C)C)C)C |
| Gibbs energy | -1345.984502 |
| Thermal correction to Energy | 0.475939 |
| Thermal correction to Enthalpy | 0.476883 |
| Thermal correction to Gibbs energy | 0.385422 |
