| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | COc1ccc(cc1OC)/C=N/Nc2nc([nH]n2)SCC(=O)Nc3nnc(s3)SCC(=O)N |
| Molar mass | 509.07222 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.36392 |
| Number of basis functions | 545 |
| Zero Point Vibrational Energy | 0.409961 |
| InChI | InChI=1/C17H19N9O4S3/c1-29-10-4-3-9(5-11(10)30-2)6-19-22-14-21-15(24-23-14)31-8-13(28)20-16-25-26-17(33-16)32-7-12(18)27/h3-6H,7-8H2,1-2H3,(H2,18,27)(H,20,25,28)(H2,21,22,23,24)/b19-6+/f/h20,22,24H,18H2 |
| Number of occupied orbitals | 132 |
| Energy at 0K | -2636.321796 |
| Input SMILES | COc1cc(/C=N/Nc2n[nH]c(n2)SCC(=O)Nc2nnc(s2)SCC(=O)N)ccc1OC |
| Number of orbitals | 545 |
| Number of virtual orbitals | 413 |
| Standard InChI | InChI=1S/C17H19N9O4S3/c1-29-10-4-3-9(5-11(10)30-2)6-19-22-14-21-15(24-23-14)31-8-13(28)20-16-25-26-17(33-16)32-7-12(18)27/h3-6H,7-8H2,1-2H3,(H2,18,27)(H,20,25,28)(H2,21,22,23,24)/b19-6+ |
| Total Energy | -2636.290701 |
| Entropy | 3.451115D-04 |
| Number of imaginary frequencies | 2 |
| Enthalpy | -2636.289757 |
| Standard InChI Key | InChIKey=IKGUFDHIDQFAKS-KPSZGOFPSA-N |
| Final Isomeric SMILES | CO[C]1[CH][CH][C]([CH][C]1OC)\C=N\N[C]2[N]N[C]([N]2)SCC(=O)Nc3sc(SCC(N)=O)nn3 |
| SMILES | CO[C]1[CH][C]([CH][CH][C]1OC)/C=N/N[C]1[N][NH][C]([N]1)SCC(=O)Nc1nnc(s1)SCC(=O)N |
| Gibbs energy | -2636.392652 |
| Thermal correction to Energy | 0.441056 |
| Thermal correction to Enthalpy | 0.442 |
| Thermal correction to Gibbs energy | 0.339105 |
