| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCn1c(nnc1SCC(=O)Nc2c(c(c(s2)C)C)C(=O)N)[C@H](C)Oc3ccccc3Cl |
| Molar mass | 493.10091 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.1876 |
| Number of basis functions | 540 |
| Zero Point Vibrational Energy | 0.469266 |
| InChI | InChI=1/C21H24ClN5O3S2/c1-5-27-19(12(3)30-15-9-7-6-8-14(15)22)25-26-21(27)31-10-16(28)24-20-17(18(23)29)11(2)13(4)32-20/h6-9,12H,5,10H2,1-4H3,(H2,23,29)(H,24,28)/t12-/m0/s1/f/h24H,23H2 |
| Number of occupied orbitals | 129 |
| Energy at 0K | -2560.069924 |
| Input SMILES | CCn1c(SCC(=O)Nc2sc(c(c2C(=O)N)C)C)nnc1[C@@H](Oc1ccccc1Cl)C |
| Number of orbitals | 540 |
| Number of virtual orbitals | 411 |
| Standard InChI | InChI=1S/C21H24ClN5O3S2/c1-5-27-19(12(3)30-15-9-7-6-8-14(15)22)25-26-21(27)31-10-16(28)24-20-17(18(23)29)11(2)13(4)32-20/h6-9,12H,5,10H2,1-4H3,(H2,23,29)(H,24,28)/t12-/m0/s1 |
| Total Energy | -2560.038502 |
| Entropy | 3.434748D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2560.037557 |
| Standard InChI Key | InChIKey=SHSBDUMYBOBLPR-LBPRGKRZSA-N |
| Final Isomeric SMILES | CCN1[C]([N]N=C1[C@H](C)O[C]2[CH][CH][CH][CH][C]2Cl)SCC(=O)Nc3sc(C)c(C)c3C(N)=O |
| SMILES | CCN1[C]([N][N]=C1[C@@H](O[C]1[CH][CH][CH][CH][C]1Cl)C)SCC(=O)N[C]1SC(=[C]([C]=1C(=O)N)C)C |
| Gibbs energy | -2560.139964 |
| Thermal correction to Energy | 0.500689 |
| Thermal correction to Enthalpy | 0.501633 |
| Thermal correction to Gibbs energy | 0.399227 |
