| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC(C)Cn1c(nnc1SCC(=O)N2CCc3c(ccs3)[C@H]2c4cccs4)CCC(=O)N |
| Molar mass | 489.13269 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.86706 |
| Number of basis functions | 546 |
| Zero Point Vibrational Energy | 0.509238 |
| InChI | InChI=1/C22H27N5O2S3/c1-14(2)12-27-19(6-5-18(23)28)24-25-22(27)32-13-20(29)26-9-7-16-15(8-11-31-16)21(26)17-4-3-10-30-17/h3-4,8,10-11,14,21H,5-7,9,12-13H2,1-2H3,(H2,23,28)/t21-/m0/s1/f/h23H2 |
| Number of occupied orbitals | 129 |
| Energy at 0K | -2462.807322 |
| Input SMILES | NC(=O)CCc1nnc(n1CC(C)C)SCC(=O)N1CCc2c([C@H]1c1cccs1)ccs2 |
| Number of orbitals | 546 |
| Number of virtual orbitals | 417 |
| Standard InChI | InChI=1S/C22H27N5O2S3/c1-14(2)12-27-19(6-5-18(23)28)24-25-22(27)32-13-20(29)26-9-7-16-15(8-11-31-16)21(26)17-4-3-10-30-17/h3-4,8,10-11,14,21H,5-7,9,12-13H2,1-2H3,(H2,23,28)/t21-/m0/s1 |
| Total Energy | -2462.776415 |
| Entropy | 3.420929D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2462.775471 |
| Standard InChI Key | InChIKey=DWPUGJLRXLUALQ-NRFANRHFSA-N |
| Final Isomeric SMILES | CC(C)CN1[C](CCC(N)=O)[N][N][C]1SCC(=O)N2CCc3sccc3[C@H]2c4sccc4 |
| SMILES | CC(CN1[C]([N][N][C]1SCC(=O)N1CCC2=[C]([CH]=CS2)[C@H]1C1=[CH][CH]=CS1)CCC(=O)N)C |
| Gibbs energy | -2462.877466 |
| Thermal correction to Energy | 0.540145 |
| Thermal correction to Enthalpy | 0.54109 |
| Thermal correction to Gibbs energy | 0.439094 |
