| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc(c(c1)NC(=O)CN2C(=O)[C@@](NC2=O)(C)c3ccc(cc3)C#N)C |
| Molar mass | 376.15354 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.74705 |
| Number of basis functions | 460 |
| Zero Point Vibrational Energy | 0.40911 |
| InChI | InChI=1/C21H20N4O3/c1-13-4-5-14(2)17(10-13)23-18(26)12-25-19(27)21(3,24-20(25)28)16-8-6-15(11-22)7-9-16/h4-10H,12H2,1-3H3,(H,23,26)(H,24,28)/t21-/m1/s1/f/h23-24H |
| Number of occupied orbitals | 99 |
| Energy at 0K | -1248.948577 |
| Input SMILES | N#Cc1ccc(cc1)[C@@]1(C)NC(=O)N(C1=O)CC(=O)Nc1cc(C)ccc1C |
| Number of orbitals | 460 |
| Number of virtual orbitals | 361 |
| Standard InChI | InChI=1S/C21H20N4O3/c1-13-4-5-14(2)17(10-13)23-18(26)12-25-19(27)21(3,24-20(25)28)16-8-6-15(11-22)7-9-16/h4-10H,12H2,1-3H3,(H,23,26)(H,24,28)/t21-/m1/s1 |
| Total Energy | -1248.924074 |
| Entropy | 2.830790D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1248.92313 |
| Standard InChI Key | InChIKey=RQBRDXOTWYPKQO-OAQYLSRUSA-N |
| Final Isomeric SMILES | C[C]1[CH][CH][C](C)[C]([CH]1)NC(=O)CN2C(=O)N[C@](C)([C]3[CH][CH][C]([CH][CH]3)C#N)C2=O |
| SMILES | N#C[C]1[CH][CH][C]([CH][CH]1)[C@@]1(C)NC(=O)N(C1=O)CC(=O)N[C]1[CH][C]([CH][CH][C]1C)C |
| Gibbs energy | -1249.00753 |
| Thermal correction to Energy | 0.433614 |
| Thermal correction to Enthalpy | 0.434558 |
| Thermal correction to Gibbs energy | 0.350158 |
