| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1cccc(c1)NC(=S)Nc2cc(nc(c2)Cl)Cl |
| Molar mass | 311.00507 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.04991 |
| Number of basis functions | 319 |
| Zero Point Vibrational Energy | 0.235258 |
| InChI | InChI=1/C13H11Cl2N3S/c1-8-3-2-4-9(5-8)16-13(19)17-10-6-11(14)18-12(15)7-10/h2-7H,1H3,(H2,16,17,18,19)/f/h16-17H |
| Number of occupied orbitals | 80 |
| Energy at 0K | -1978.282955 |
| Input SMILES | S=C(Nc1cc(Cl)nc(c1)Cl)Nc1cccc(c1)C |
| Number of orbitals | 319 |
| Number of virtual orbitals | 239 |
| Standard InChI | InChI=1S/C13H11Cl2N3S/c1-8-3-2-4-9(5-8)16-13(19)17-10-6-11(14)18-12(15)7-10/h2-7H,1H3,(H2,16,17,18,19) |
| Total Energy | -1978.265956 |
| Entropy | 2.288613D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1978.265011 |
| Standard InChI Key | InChIKey=CXDPFUSCDLUTCE-UHFFFAOYSA-N |
| Final Isomeric SMILES | C[C]1[CH][CH][CH][C]([CH]1)NC(=S)N[C]2[CH][C](Cl)[N][C](Cl)[CH]2 |
| SMILES | S=[C]([NH][C]1[CH][CH][CH][C]([CH]1)C)N[C]1[CH][C]([N][C]([CH]1)Cl)Cl |
| Gibbs energy | -1978.333246 |
| Thermal correction to Energy | 0.252258 |
| Thermal correction to Enthalpy | 0.253202 |
| Thermal correction to Gibbs energy | 0.184967 |
