| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC(C)[C@@H](C(=O)[O-])Sc1nnc(s1)N |
| Molar mass | 232.02145 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.43114 |
| Number of basis functions | 238 |
| Zero Point Vibrational Energy | 0.19043 |
| InChI | InChI=1/C7H10N3O2S2/c1-3(2)4(5(11)12)13-7-10-9-6(8)14-7/h3-4H,1-2H3,(H2,8,9)/t4-/m0/s1/f/h8H2 |
| Number of occupied orbitals | 61 |
| Energy at 0K | -1378.798761 |
| Input SMILES | CC([C@@H](C(=O)[O-])Sc1nnc(s1)N)C |
| Number of orbitals | 238 |
| Number of virtual orbitals | 177 |
| Standard InChI | InChI=1S/C7H10N3O2S2/c1-3(2)4(5(11)12)13-7-10-9-6(8)14-7/h3-4H,1-2H3,(H2,8,9)/t4-/m0/s1 |
| Total Energy | -1378.784503 |
| Entropy | 1.952843D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1378.783559 |
| Standard InChI Key | InChIKey=YFRACSISCCYRNP-BYPYZUCNSA-N |
| Final Isomeric SMILES | CC(C)[C@H](Sc1sc(N)nn1)C([O])=O |
| SMILES | CC([C@@H]([C]([O])=O)Sc1nnc(s1)N)C |
| Gibbs energy | -1378.841783 |
| Thermal correction to Energy | 0.204688 |
| Thermal correction to Enthalpy | 0.205632 |
| Thermal correction to Gibbs energy | 0.147409 |
