| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCSc1nnc(s1)NC(=O)CSc2nc([nH]n2)N/N=C/c3ccc(cc3)O |
| Molar mass | 436.05584 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.83603 |
| Number of basis functions | 464 |
| Zero Point Vibrational Energy | 0.346248 |
| InChI | InChI=1/C15H16N8O2S3/c1-2-26-15-23-22-14(28-15)17-11(25)8-27-13-18-12(20-21-13)19-16-7-9-3-5-10(24)6-4-9/h3-7,24H,2,8H2,1H3,(H,17,22,25)(H2,18,19,20,21)/b16-7+/f/h17,19-20H |
| Number of occupied orbitals | 113 |
| Energy at 0K | -2354.756754 |
| Input SMILES | CCSc1nnc(s1)NC(=O)CSc1n[nH]c(n1)N/N=C/c1ccc(cc1)O |
| Number of orbitals | 464 |
| Number of virtual orbitals | 351 |
| Standard InChI | InChI=1S/C15H16N8O2S3/c1-2-26-15-23-22-14(28-15)17-11(25)8-27-13-18-12(20-21-13)19-16-7-9-3-5-10(24)6-4-9/h3-7,24H,2,8H2,1H3,(H,17,22,25)(H2,18,19,20,21)/b16-7+ |
| Total Energy | -2354.730297 |
| Entropy | 3.070569D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2354.729353 |
| Standard InChI Key | InChIKey=VCHSQNZFMZVLIJ-FRKPEAEDSA-N |
| Final Isomeric SMILES | CCSc1sc(NC(=O)CS[C]2[N]N[C]([N]2)N\N=C\[C]3[CH][CH][C](O)[CH][CH]3)nn1 |
| SMILES | CCSc1nnc(s1)NC(=O)CS[C]1[N]N[C]([N]1)N/N=C/[C]1[CH][CH][C]([CH][CH]1)O |
| Gibbs energy | -2354.820902 |
| Thermal correction to Energy | 0.372705 |
| Thermal correction to Enthalpy | 0.373649 |
| Thermal correction to Gibbs energy | 0.2821 |
