| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1cc(c(c(c1)Cl)Cl)Oc2c(n3ccsc3n2)CCl |
| Molar mass | 331.93447 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.69672 |
| Number of basis functions | 315 |
| Zero Point Vibrational Energy | 0.183478 |
| InChI | InChI=1/C12H7Cl3N2OS/c13-6-8-11(16-12-17(8)4-5-19-12)18-9-3-1-2-7(14)10(9)15/h1-5H,6H2 |
| Number of occupied orbitals | 84 |
| Energy at 0K | -2417.98559 |
| Input SMILES | ClCc1c(Oc2cccc(c2Cl)Cl)nc2n1ccs2 |
| Number of orbitals | 315 |
| Number of virtual orbitals | 231 |
| Standard InChI | InChI=1S/C12H7Cl3N2OS/c13-6-8-11(16-12-17(8)4-5-19-12)18-9-3-1-2-7(14)10(9)15/h1-5H,6H2 |
| Total Energy | -2417.970033 |
| Entropy | 2.160255D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2417.969089 |
| Standard InChI Key | InChIKey=MRUXWHGZSHLBOT-UHFFFAOYSA-N |
| Final Isomeric SMILES | ClCC1=C([N][C]2SC=CN12)O[C]3[CH][CH][CH][C](Cl)[C]3Cl |
| SMILES | ClCC1=[C]([N][C]2[N]1C=CS2)O[C]1[CH][CH][CH][C]([C]1Cl)Cl |
| Gibbs energy | -2418.033497 |
| Thermal correction to Energy | 0.199035 |
| Thermal correction to Enthalpy | 0.199979 |
| Thermal correction to Gibbs energy | 0.135571 |
