| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCN(c1ccccc1)C(=O)[C@@H]2CC(=O)N(C2)CCC3=c4cc(ccc4=[NH+]C3)Cl |
| Molar mass | 410.16353 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 7.24606 |
| Number of basis functions | 489 |
| Zero Point Vibrational Energy | 0.479527 |
| InChI | InChI=1/C23H25ClN3O2/c1-2-27(19-6-4-3-5-7-19)23(29)17-12-22(28)26(15-17)11-10-16-14-25-21-9-8-18(24)13-20(16)21/h3-9,13,17,25H,2,10-12,14-15H2,1H3/t17-/m1/s1 |
| Number of occupied orbitals | 108 |
| Energy at 0K | -1657.427877 |
| Input SMILES | CCN(C(=O)[C@@H]1CC(=O)N(C1)CCC1=c2cc(Cl)ccc2=[NH+]C1)c1ccccc1 |
| Number of orbitals | 489 |
| Number of virtual orbitals | 381 |
| Standard InChI | InChI=1S/C23H25ClN3O2/c1-2-27(19-6-4-3-5-7-19)23(29)17-12-22(28)26(15-17)11-10-16-14-25-21-9-8-18(24)13-20(16)21/h3-9,13,17,25H,2,10-12,14-15H2,1H3/t17-/m1/s1 |
| Total Energy | -1657.402892 |
| Entropy | 2.870065D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1657.401948 |
| Standard InChI Key | InChIKey=VZLBZMFDKXRIEJ-QGZVFWFLSA-N |
| Final Isomeric SMILES | CCN([C]1[CH][CH][CH][CH][CH]1)C(=O)[C@H]2CN(CCC3=C4C=C(Cl)C=C[C]4NC3)C(=O)C2 |
| SMILES | CCN([C]1[CH][CH][CH][CH][CH]1)C(=O)[C@H]1CN(C(=O)C1)CCC1=[C]2[CH]=[C]([CH]=[CH][C]2[NH]C1)Cl |
| Gibbs energy | -1657.487519 |
| Thermal correction to Energy | 0.504511 |
| Thermal correction to Enthalpy | 0.505456 |
| Thermal correction to Gibbs energy | 0.419885 |
