| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@@H](C(=O)Nc1ccc(c(c1)Cl)C#N)[NH+]2CCC(CC2)C(=O)c3ccc4c(c3)OCCO4 |
| Molar mass | 454.15336 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.1865 |
| Number of basis functions | 534 |
| Zero Point Vibrational Energy | 0.499765 |
| InChI | InChI=1/C24H25ClN3O4/c1-15(24(30)27-19-4-2-18(14-26)20(25)13-19)28-8-6-16(7-9-28)23(29)17-3-5-21-22(12-17)32-11-10-31-21/h2-5,12-13,15-16,28H,6-11H2,1H3,(H,27,30)/t15-/m0/s1/f/h27H |
| Number of occupied orbitals | 119 |
| Energy at 0K | -1844.982925 |
| Input SMILES | N#Cc1ccc(cc1Cl)NC(=O)[C@@H]([NH+]1CCC(CC1)C(=O)c1ccc2c(c1)OCCO2)C |
| Number of orbitals | 534 |
| Number of virtual orbitals | 415 |
| Standard InChI | InChI=1S/C24H25ClN3O4/c1-15(24(30)27-19-4-2-18(14-26)20(25)13-19)28-8-6-16(7-9-28)23(29)17-3-5-21-22(12-17)32-11-10-31-21/h2-5,12-13,15-16,28H,6-11H2,1H3,(H,27,30)/t15-/m0/s1 |
| Total Energy | -1844.956139 |
| Entropy | 3.023814D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1844.955195 |
| Standard InChI Key | InChIKey=VRKQKLHYYJZJJT-HNNXBMFYSA-N |
| Final Isomeric SMILES | C[C@H]([NH]1CC[C@H](CC1)C(=O)[C]2[CH][CH][C]3OCCO[C]3[CH]2)C(=O)N[C]4[CH][CH][C](C#N)[C](Cl)[CH]4 |
| SMILES | N#C[C]1[CH][CH][C]([CH][C]1[Cl])NC(=O)[C@@H]([NH]1CC[C@H](CC1)C(=O)[C]1[CH][CH][C]2[C]([CH]1)OCCO2)C |
| Gibbs energy | -1845.04535 |
| Thermal correction to Energy | 0.52655 |
| Thermal correction to Enthalpy | 0.527495 |
| Thermal correction to Gibbs energy | 0.43734 |
