| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc(c(c1)C)S(=O)(=O)Nc2ccc(cc2)[C@H]3C=c4cc(ccc4=[NH+]3)Cl |
| Molar mass | 411.0934 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 7.52987 |
| Number of basis functions | 468 |
| Zero Point Vibrational Energy | 0.405014 |
| InChI | InChI=1/C22H20ClN2O2S/c1-14-3-10-22(15(2)11-14)28(26,27)25-19-7-4-16(5-8-19)21-13-17-12-18(23)6-9-20(17)24-21/h3-13,21,24-25H,1-2H3/t21-/m1/s1 |
| Number of occupied orbitals | 107 |
| Energy at 0K | -1959.668168 |
| Input SMILES | Cc1ccc(c(c1)C)S(=O)(=O)Nc1ccc(cc1)[C@H]1C=c2c(=[NH+]1)ccc(c2)Cl |
| Number of orbitals | 468 |
| Number of virtual orbitals | 361 |
| Standard InChI | InChI=1S/C22H20ClN2O2S/c1-14-3-10-22(15(2)11-14)28(26,27)25-19-7-4-16(5-8-19)21-13-17-12-18(23)6-9-20(17)24-21/h3-13,21,24-25H,1-2H3/t21-/m1/s1 |
| Total Energy | -1959.644682 |
| Entropy | 2.761932D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1959.643738 |
| Standard InChI Key | InChIKey=YJHUUBJWLWAAJA-OAQYLSRUSA-N |
| Final Isomeric SMILES | C[C]1[CH][CH][C]([C](C)[CH]1)[S](=O)(=O)N[C]2[CH][CH][C]([CH][CH]2)[C@@H]3N[C]4C=CC(=CC4=C3)Cl |
| SMILES | Cl[C]1[CH]=[CH][C]2[C]([CH]=1)=C[C@@H]([NH]2)[C]1[CH][CH][C]([CH][CH]1)NS(=O)(=O)[C]1[CH][CH][C]([CH][C]1C)C |
| Gibbs energy | -1959.726085 |
| Thermal correction to Energy | 0.4285 |
| Thermal correction to Enthalpy | 0.429445 |
| Thermal correction to Gibbs energy | 0.347098 |
