| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCn1c(nnc1S[C@H](C)C(=O)N[C@H](C)c2ccc(cc2Cl)Cl)c3cccs3 |
| Molar mass | 454.04556 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.22243 |
| Number of basis functions | 476 |
| Zero Point Vibrational Energy | 0.395444 |
| InChI | InChI=1/C19H20Cl2N4OS2/c1-4-25-17(16-6-5-9-27-16)23-24-19(25)28-12(3)18(26)22-11(2)14-8-7-13(20)10-15(14)21/h5-12H,4H2,1-3H3,(H,22,26)/t11-,12-/m1/s1/f/h22H |
| Number of occupied orbitals | 118 |
| Energy at 0K | -2737.373953 |
| Input SMILES | CCn1c(nnc1c1cccs1)S[C@@H](C(=O)N[C@@H](c1ccc(cc1Cl)Cl)C)C |
| Number of orbitals | 476 |
| Number of virtual orbitals | 358 |
| Standard InChI | InChI=1S/C19H20Cl2N4OS2/c1-4-25-17(16-6-5-9-27-16)23-24-19(25)28-12(3)18(26)22-11(2)14-8-7-13(20)10-15(14)21/h5-12H,4H2,1-3H3,(H,22,26)/t11-,12-/m1/s1 |
| Total Energy | -2737.347372 |
| Entropy | 3.059064D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2737.346428 |
| Standard InChI Key | InChIKey=UTAYZHVDOWMYMF-VXGBXAGGSA-N |
| Final Isomeric SMILES | CCN1[C]([N][N][C]1c2sccc2)S[C@H](C)C(=O)N[C@H](C)[C]3[CH][CH][C](Cl)[CH][C]3Cl |
| SMILES | CCN1[C]([N][N][C]1C1=[CH][CH]=[CH]S1)S[C@@H](C(=O)N[C@@H]([C]1[CH][CH][C]([CH][C]1Cl)Cl)C)C |
| Gibbs energy | -2737.437634 |
| Thermal correction to Energy | 0.422025 |
| Thermal correction to Enthalpy | 0.422969 |
| Thermal correction to Gibbs energy | 0.331762 |
