| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1cc(c2c(c1)nc(o2)c3cc(ccc3O)NC(=S)NC(=O)c4cc(ccc4Cl)Cl)C |
| Molar mass | 485.03677 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.23983 |
| Number of basis functions | 526 |
| Zero Point Vibrational Energy | 0.386335 |
| InChI | InChI=1/C23H17Cl2N3O3S/c1-11-7-12(2)20-18(8-11)27-22(31-20)16-10-14(4-6-19(16)29)26-23(32)28-21(30)15-9-13(24)3-5-17(15)25/h3-10,29H,1-2H3,(H2,26,28,30,32)/f/h26,28H |
| Number of occupied orbitals | 125 |
| Energy at 0K | -2584.917689 |
| Input SMILES | S=C(NC(=O)c1cc(Cl)ccc1Cl)Nc1ccc(c(c1)c1nc2c(o1)c(C)cc(c2)C)O |
| Number of orbitals | 526 |
| Number of virtual orbitals | 401 |
| Standard InChI | InChI=1S/C23H17Cl2N3O3S/c1-11-7-12(2)20-18(8-11)27-22(31-20)16-10-14(4-6-19(16)29)26-23(32)28-21(30)15-9-13(24)3-5-17(15)25/h3-10,29H,1-2H3,(H2,26,28,30,32) |
| Total Energy | -2584.890169 |
| Entropy | 3.128358D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2584.889225 |
| Standard InChI Key | InChIKey=DPPLILNIOLTONS-UHFFFAOYSA-N |
| Final Isomeric SMILES | C[C]1[CH][C](C)[C]2OC(=N[C]2[CH]1)[C]3[CH][C]([CH][CH][C]3O)NC(=S)NC(=O)[C]4[CH][C](Cl)[CH][CH][C]4Cl |
| SMILES | S=[C]([NH][C]1[CH][CH][C]([C]([CH]1)C1=N[C]2[C]([C]([CH][C]([CH]2)C)C)O1)O)NC(=O)[C]1[CH][C]([CH][CH][C]1Cl)Cl |
| Gibbs energy | -2584.982497 |
| Thermal correction to Energy | 0.413855 |
| Thermal correction to Enthalpy | 0.414799 |
| Thermal correction to Gibbs energy | 0.321527 |
