| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@@H](C(=O)[O-])N(C)C(=O)c1cc(cn1C)S(=O)(=O)N |
| Molar mass | 288.06542 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.67903 |
| Number of basis functions | 317 |
| Zero Point Vibrational Energy | 0.272811 |
| InChI | InChI=1/C10H14N3O5S/c1-6(10(15)16)13(3)9(14)8-4-7(5-12(8)2)19(11,17)18/h4-6H,1-3H3,(H2,11,17,18)/t6-/m0/s1/f/h11H2 |
| Number of occupied orbitals | 76 |
| Energy at 0K | -1321.691916 |
| Input SMILES | [O-]C(=O)[C@@H](N(C(=O)c1cc(cn1C)S(=O)(=O)N)C)C |
| Number of orbitals | 317 |
| Number of virtual orbitals | 241 |
| Standard InChI | InChI=1S/C10H14N3O5S/c1-6(10(15)16)13(3)9(14)8-4-7(5-12(8)2)19(11,17)18/h4-6H,1-3H3,(H2,11,17,18)/t6-/m0/s1 |
| Total Energy | -1321.673236 |
| Entropy | 2.310850D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1321.672292 |
| Standard InChI Key | InChIKey=VYYBWPCBEOSZTJ-LURJTMIESA-N |
| Final Isomeric SMILES | C[C@@H]([C]([O])[O])N(C)C(=O)C1=C[C]([CH]N1C)[S](N)(=O)=O |
| SMILES | [O][C]([O])[C@@H]([N]([C](=O)C1=[CH][C]([CH][N]1C)S(=O)(=O)N)C)C |
| Gibbs energy | -1321.74119 |
| Thermal correction to Energy | 0.29149 |
| Thermal correction to Enthalpy | 0.292435 |
| Thermal correction to Gibbs energy | 0.223536 |
