| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc(cc1C)NC(=O)c2csc(n2)CN(C(C)C)C(=O)Nc3ccc(c(c3)Cl)Cl |
| Molar mass | 490.0997 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.46024 |
| Number of basis functions | 540 |
| Zero Point Vibrational Energy | 0.471956 |
| InChI | InChI=1/C23H24Cl2N4O2S/c1-13(2)29(23(31)27-17-7-8-18(24)19(25)10-17)11-21-28-20(12-32-21)22(30)26-16-6-5-14(3)15(4)9-16/h5-10,12-13H,11H2,1-4H3,(H,26,30)(H,27,31)/f/h26-27H |
| Number of occupied orbitals | 128 |
| Energy at 0K | -2568.514992 |
| Input SMILES | CC(N(C(=O)Nc1ccc(c(c1)Cl)Cl)Cc1scc(n1)C(=O)Nc1ccc(c(c1)C)C)C |
| Number of orbitals | 540 |
| Number of virtual orbitals | 412 |
| Standard InChI | InChI=1S/C23H24Cl2N4O2S/c1-13(2)29(23(31)27-17-7-8-18(24)19(25)10-17)11-21-28-20(12-32-21)22(30)26-16-6-5-14(3)15(4)9-16/h5-10,12-13H,11H2,1-4H3,(H,26,30)(H,27,31) |
| Total Energy | -2568.485103 |
| Entropy | 3.317860D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2568.484159 |
| Standard InChI Key | InChIKey=NCTINXSEXLUXSW-UHFFFAOYSA-N |
| Final Isomeric SMILES | C[C]1[CH][CH][C]([CH][C]1C)NC(=O)c2csc(CN(C(C)C)C(=O)N[C]3[CH][CH][C](Cl)[C](Cl)[CH]3)n2 |
| SMILES | CC(N(C(=O)N[C]1[CH][CH][C]([C]([CH]1)Cl)Cl)C[C]1[S][CH]=C(N=1)C(=O)N[C]1[CH][CH][C]([C]([CH]1)C)C)C |
| Gibbs energy | -2568.583081 |
| Thermal correction to Energy | 0.501845 |
| Thermal correction to Enthalpy | 0.50279 |
| Thermal correction to Gibbs energy | 0.403867 |
