| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc(c(c1)Cl)[N-]S(=O)(=O)c2c(n(c[nH+]2)C)Cl |
| Molar mass | 318.9949 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.05588 |
| Number of basis functions | 319 |
| Zero Point Vibrational Energy | 0.233077 |
| InChI | InChI=1/C11H11Cl2N3O2S/c1-7-3-4-9(8(12)5-7)15-19(17,18)11-10(13)16(2)6-14-11/h3-6,14H,1-2H3 |
| Number of occupied orbitals | 82 |
| Energy at 0K | -2052.108232 |
| Input SMILES | Cc1ccc(c(c1)Cl)[N-]S(=O)(=O)c1[nH+]cn(c1Cl)C |
| Number of orbitals | 319 |
| Number of virtual orbitals | 237 |
| Standard InChI | InChI=1S/C11H11Cl2N3O2S/c1-7-3-4-9(8(12)5-7)15-19(17,18)11-10(13)16(2)6-14-11/h3-6,14H,1-2H3 |
| Total Energy | -2052.090652 |
| Entropy | 2.328492D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2052.089708 |
| Standard InChI Key | InChIKey=JMEVPYQVCDMNCW-UHFFFAOYSA-N |
| Final Isomeric SMILES | C[C]1[CH][CH][C]([N][S]([O])(=O)C2=C(Cl)N(C)[CH]N2)[C](Cl)[CH]1 |
| SMILES | [Cl][C]1=C([NH][CH][N]1C)[S@]([N][C]1[CH][CH][C]([CH][C]1Cl)C)([O])=O |
| Gibbs energy | -2052.159132 |
| Thermal correction to Energy | 0.250657 |
| Thermal correction to Enthalpy | 0.251601 |
| Thermal correction to Gibbs energy | 0.182177 |
