| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc2c(c1)c(nn(c2=O)CC(=O)/N=c\3/n(ccs3)Cc4ccc(cc4Cl)Cl)C(=O)N |
| Molar mass | 503.15247 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 12.89836 |
| Number of basis functions | 554 |
| Zero Point Vibrational Energy | 0.567437 |
| InChI | InChI=1/C21H31Cl2N5O3S/c22-13-6-5-12(16(23)9-13)10-27-7-8-32-21(27)25-17(29)11-28-20(31)15-4-2-1-3-14(15)18(26-28)19(24)30/h12-16,18,26H,1-11H2,(H2,24,30)/t12-,13+,14-,15-,16-,18-/m1/s1/f/h24H2 |
| Number of occupied orbitals | 133 |
| Energy at 0K | -2626.072848 |
| Input SMILES | Clc1ccc(c(c1)Cl)Cn1ccs/c/1=N\C(=O)Cn1nc(C(=O)N)c2c(c1=O)cccc2 |
| Number of orbitals | 554 |
| Number of virtual orbitals | 421 |
| Standard InChI | InChI=1S/C21H31Cl2N5O3S/c22-13-6-5-12(16(23)9-13)10-27-7-8-32-21(27)25-17(29)11-28-20(31)15-4-2-1-3-14(15)18(26-28)19(24)30/h12-16,18,26H,1-11H2,(H2,24,30)/t12-,13+,14-,15-,16-,18-/m1/s1 |
| Total Energy | -2626.043582 |
| Entropy | 3.214523D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2626.042638 |
| Standard InChI Key | InChIKey=RWSDVLSCEKAROA-RDEONCLASA-N |
| Final Isomeric SMILES | NC(=O)[C@@H]1NN(CC(=O)[N][C]2SCCN2C[C@H]3CC[C@H](Cl)C[C@H]3Cl)C(=O)[C@@H]4CCCC[C@@H]14 |
| SMILES | Cl[C@H]1CC[C@@H]([C@@H](C1)Cl)C[N]1[C]([N]C(=O)CN2N[C@@H](C(=O)N)[C@H]3[C@H](C2=O)CCCC3)SCC1 |
| Gibbs energy | -2626.138479 |
| Thermal correction to Energy | 0.596703 |
| Thermal correction to Enthalpy | 0.597647 |
| Thermal correction to Gibbs energy | 0.501807 |
