| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1cc(ccc1Cl)Oc2c(c(=O)n3ccccc3n2)/C=C/4\C(=O)N(C(=S)S4)CCC(=O)[O-] |
| Molar mass | 502.02982 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 8.01804 |
| Number of basis functions | 541 |
| Zero Point Vibrational Energy | 0.388297 |
| InChI | InChI=1/C22H17ClN3O5S2/c1-12-10-13(5-6-15(12)23)31-19-14(20(29)25-8-3-2-4-17(25)24-19)11-16-21(30)26(22(32)33-16)9-7-18(27)28/h2-6,8,10-11,25H,7,9H2,1H3,(H,24,29)/b16-11+/f/h24H |
| Number of occupied orbitals | 130 |
| Energy at 0K | -2634.686313 |
| Input SMILES | [O-]C(=O)CCN1C(=S)S/C(=C/c2c(Oc3ccc(c(c3)C)Cl)nc3n(c2=O)cccc3)/C1=O |
| Number of orbitals | 541 |
| Number of virtual orbitals | 411 |
| Standard InChI | InChI=1S/C22H17ClN3O5S2/c1-12-10-13(5-6-15(12)23)31-19-14(20(29)25-8-3-2-4-17(25)24-19)11-16-21(30)26(22(32)33-16)9-7-18(27)28/h2-6,8,10-11,25H,7,9H2,1H3,(H,24,29)/b16-11+ |
| Total Energy | -2634.657803 |
| Entropy | 3.185041D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2634.656858 |
| Standard InChI Key | InChIKey=YQRTVFUIVILIAX-LFIBNONCSA-N |
| Final Isomeric SMILES | C[C]1[CH][C]([CH][CH][C]1Cl)O[C]2N[C]3[CH][CH]C=C[NH]3C(=O)[C]2/C=C4/SC(=S)N(CCC([O])=O)C4=O |
| SMILES | O=[C]([O])CC[N]1[C](=S)S/C(=C/[C]2[C](N[C]3[CH][CH][CH]=C[NH]3C2=O)O[C]2[CH][CH][C]([C]([CH]2)C)Cl)/C1=O |
| Gibbs energy | -2634.75182 |
| Thermal correction to Energy | 0.416807 |
| Thermal correction to Enthalpy | 0.417751 |
| Thermal correction to Gibbs energy | 0.32279 |
