| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1cc[nH+]c(c1)N[C@H](c2ccc3cccnc3c2O)c4c(cccc4Cl)Cl |
| Molar mass | 410.08269 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.42187 |
| Number of basis functions | 464 |
| Zero Point Vibrational Energy | 0.385588 |
| InChI | InChI=1/C22H18Cl2N3O/c1-13-9-11-25-18(12-13)27-21(19-16(23)5-2-6-17(19)24)15-8-7-14-4-3-10-26-20(14)22(15)28/h2-12,21,25,27-28H,1H3/t21-/m1/s1 |
| Number of occupied orbitals | 106 |
| Energy at 0K | -2000.205984 |
| Input SMILES | Cc1cc[nH+]c(c1)N[C@H](c1ccc2c(c1O)nccc2)c1c(Cl)cccc1Cl |
| Number of orbitals | 464 |
| Number of virtual orbitals | 358 |
| Standard InChI | InChI=1S/C22H18Cl2N3O/c1-13-9-11-25-18(12-13)27-21(19-16(23)5-2-6-17(19)24)15-8-7-14-4-3-10-26-20(14)22(15)28/h2-12,21,25,27-28H,1H3/t21-/m1/s1 |
| Total Energy | -2000.183701 |
| Entropy | 2.603656D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2000.182756 |
| Standard InChI Key | InChIKey=DOKMYUOOTLIMOA-OAQYLSRUSA-N |
| Final Isomeric SMILES | CC1=C[C](NC=C1)N[C@H]([C]2C=C[C]3C=C[CH][N][C]3[C]2O)[C]4[C](Cl)[CH][CH][CH][C]4Cl |
| SMILES | C[C]1[CH]=CN[C]([CH]=1)[NH][C@H]([C]1[CH]=[CH][C]2[C]([C]1O)[N][CH][CH]=[CH]2)[C]1[C]([CH][CH][CH][C]1Cl)Cl |
| Gibbs energy | -2000.260384 |
| Thermal correction to Energy | 0.407871 |
| Thermal correction to Enthalpy | 0.408815 |
| Thermal correction to Gibbs energy | 0.331188 |
