| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCCCSc1nc2ccc(cc2s1)NC(=O)CSc3nc([nH]n3)N/N=C/c4ccc(o4)C |
| Molar mass | 501.10754 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.63086 |
| Number of basis functions | 553 |
| Zero Point Vibrational Energy | 0.462325 |
| InChI | InChI=1/C21H23N7O2S3/c1-3-4-9-31-21-24-16-8-6-14(10-17(16)33-21)23-18(29)12-32-20-25-19(27-28-20)26-22-11-15-7-5-13(2)30-15/h5-8,10-11H,3-4,9,12H2,1-2H3,(H,23,29)(H2,25,26,27,28)/b22-11+/f/h23,26-27H |
| Number of occupied orbitals | 131 |
| Energy at 0K | -2531.507258 |
| Input SMILES | CCCCSc1nc2c(s1)cc(cc2)NC(=O)CSc1n[nH]c(n1)N/N=C/c1ccc(o1)C |
| Number of orbitals | 553 |
| Number of virtual orbitals | 422 |
| Standard InChI | InChI=1S/C21H23N7O2S3/c1-3-4-9-31-21-24-16-8-6-14(10-17(16)33-21)23-18(29)12-32-20-25-19(27-28-20)26-22-11-15-7-5-13(2)30-15/h5-8,10-11H,3-4,9,12H2,1-2H3,(H,23,29)(H2,25,26,27,28)/b22-11+ |
| Total Energy | -2531.476183 |
| Entropy | 3.468254D-04 |
| Number of imaginary frequencies | 1 |
| Enthalpy | -2531.475238 |
| Standard InChI Key | InChIKey=RJVBQZXCGBQWEO-SSDVNMTOSA-N |
| Final Isomeric SMILES | CCCCSC1=N[C]2[CH][CH][C]([CH][C]2S1)NC(=O)CS[C]3[N]N[C]([N]3)N\N=C\c4oc(C)cc4 |
| SMILES | CCCCSC1=N[C]2[C]([CH][C]([CH][CH]2)NC(=O)CS[C]2[N]N[C]([N]2)N/N=C/C2=[CH][CH]=C(O2)C)S1 |
| Gibbs energy | -2531.578644 |
| Thermal correction to Energy | 0.4934 |
| Thermal correction to Enthalpy | 0.494344 |
| Thermal correction to Gibbs energy | 0.390939 |
