| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc(c(c1)N2CCN(CC2)C(=O)COc3ccc(c4c3nccc4)Cl)O |
| Molar mass | 397.11932 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.47494 |
| Number of basis functions | 464 |
| Zero Point Vibrational Energy | 0.41211 |
| InChI | InChI=1/C21H20ClN3O3/c22-16-7-8-19(21-15(16)4-3-9-23-21)28-14-20(27)25-12-10-24(11-13-25)17-5-1-2-6-18(17)26/h1-9,26H,10-14H2 |
| Number of occupied orbitals | 104 |
| Energy at 0K | -1653.87145 |
| Input SMILES | O=C(N1CCN(CC1)c1ccccc1O)COc1ccc(c2c1nccc2)Cl |
| Number of orbitals | 464 |
| Number of virtual orbitals | 360 |
| Standard InChI | InChI=1S/C21H20ClN3O3/c22-16-7-8-19(21-15(16)4-3-9-23-21)28-14-20(27)25-12-10-24(11-13-25)17-5-1-2-6-18(17)26/h1-9,26H,10-14H2 |
| Total Energy | -1653.84933 |
| Entropy | 2.641758D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1653.848386 |
| Standard InChI Key | InChIKey=KRNVRDNZGODLIE-UHFFFAOYSA-N |
| Final Isomeric SMILES | O[C]1[CH][CH][CH][CH][C]1N2CCN(CC2)C(=O)CO[C]3[CH]C=C(Cl)[C]4[CH][CH][CH][N][C]34 |
| SMILES | O=C(N1CC[N@](CC1)[C]1[CH][CH][CH][CH][C]1O)CO[C]1[CH][CH]=[C]([C]2[C]1[N][CH][CH][CH]2)Cl |
| Gibbs energy | -1653.92715 |
| Thermal correction to Energy | 0.434229 |
| Thermal correction to Enthalpy | 0.435173 |
| Thermal correction to Gibbs energy | 0.356409 |
