| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc2c(c1)[nH]c(n2)CSc3nnc(o3)c4ccc(cc4Cl)Cl |
| Molar mass | 375.99524 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.31902 |
| Number of basis functions | 392 |
| Zero Point Vibrational Energy | 0.255486 |
| InChI | InChI=1/C16H10Cl2N4OS/c17-9-5-6-10(11(18)7-9)15-21-22-16(23-15)24-8-14-19-12-3-1-2-4-13(12)20-14/h1-7H,8H2,(H,19,20)/f/h19H |
| Number of occupied orbitals | 96 |
| Energy at 0K | -2220.573072 |
| Input SMILES | Clc1ccc(c(c1)Cl)c1nnc(o1)SCc1nc2c([nH]1)cccc2 |
| Number of orbitals | 392 |
| Number of virtual orbitals | 296 |
| Standard InChI | InChI=1S/C16H10Cl2N4OS/c17-9-5-6-10(11(18)7-9)15-21-22-16(23-15)24-8-14-19-12-3-1-2-4-13(12)20-14/h1-7H,8H2,(H,19,20) |
| Total Energy | -2220.554309 |
| Entropy | 2.432366D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2220.553365 |
| Standard InChI Key | InChIKey=QEUPBOMAOJHTEO-UHFFFAOYSA-N |
| Final Isomeric SMILES | Cl[C]1[CH][CH][C]([C](Cl)[CH]1)c2oc(SCC3=N[C]4[CH][CH][CH][CH][C]4N3)nn2 |
| SMILES | Cl[C]1[CH][CH][C]([C]([CH]1)Cl)c1nnc(o1)SCC1=[N][C]2[C]([CH][CH][CH][CH]2)N1 |
| Gibbs energy | -2220.625886 |
| Thermal correction to Energy | 0.274249 |
| Thermal correction to Enthalpy | 0.275194 |
| Thermal correction to Gibbs energy | 0.202673 |
