| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCc1nnc(s1)NC(=O)CSc2[nH]c(=O)c(c(n2)N)NC(=O)c3cccs3 |
| Molar mass | 437.03985 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.76338 |
| Number of basis functions | 462 |
| Zero Point Vibrational Energy | 0.336198 |
| InChI | InChI=1/C15H15N7O3S3/c1-2-9-21-22-15(28-9)17-8(23)6-27-14-19-11(16)10(13(25)20-14)18-12(24)7-4-3-5-26-7/h3-5H,2,6H2,1H3,(H,18,24)(H,17,22,23)(H3,16,19,20,25)/f/h17-18,20H,16H2 |
| Number of occupied orbitals | 113 |
| Energy at 0K | -2374.705979 |
| Input SMILES | CCc1nnc(s1)NC(=O)CSc1nc(N)c(c(=O)[nH]1)NC(=O)c1cccs1 |
| Number of orbitals | 462 |
| Number of virtual orbitals | 349 |
| Standard InChI | InChI=1S/C15H15N7O3S3/c1-2-9-21-22-15(28-9)17-8(23)6-27-14-19-11(16)10(13(25)20-14)18-12(24)7-4-3-5-26-7/h3-5H,2,6H2,1H3,(H,18,24)(H,17,22,23)(H3,16,19,20,25) |
| Total Energy | -2374.680483 |
| Entropy | 2.966628D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2374.679539 |
| Standard InChI Key | InChIKey=ZYJRPWSNZGDXKX-UHFFFAOYSA-N |
| Final Isomeric SMILES | CCc1sc(NC(=O)CS[C]2[N][C](N)[C](NC(=O)c3sccc3)C(=O)N2)nn1 |
| SMILES | CCC1=NN=[C](S1)NC(=O)CS[C]1[N][C]([C]([C](=O)N1)NC(=O)C1=[CH][CH]=[CH]S1)[NH2] |
| Gibbs energy | -2374.767989 |
| Thermal correction to Energy | 0.361694 |
| Thermal correction to Enthalpy | 0.362638 |
| Thermal correction to Gibbs energy | 0.274189 |
