| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc(s1)[C@@H](C)NC(=O)[C@H](C(C)C)/C(=N/O)/N |
| Molar mass | 283.13545 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 12.24856 |
| Number of basis functions | 331 |
| Zero Point Vibrational Energy | 0.360743 |
| InChI | InChI=1/C13H21N3O2S/c1-7(2)11(12(14)16-18)13(17)15-9(4)10-6-5-8(3)19-10/h5-7,9,11,18H,1-4H3,(H2,14,16)(H,15,17)/t9-,11-/m1/s1/f/h15H,14H2/b16-12- |
| Number of occupied orbitals | 76 |
| Energy at 0K | -1214.68492 |
| Input SMILES | C[C@H](c1ccc(s1)C)NC(=O)[C@@H](/C(=N/O)/N)C(C)C |
| Number of orbitals | 331 |
| Number of virtual orbitals | 255 |
| Standard InChI | InChI=1S/C13H21N3O2S/c1-7(2)11(12(14)16-18)13(17)15-9(4)10-6-5-8(3)19-10/h5-7,9,11,18H,1-4H3,(H2,14,16)(H,15,17)/t9-,11-/m1/s1 |
| Total Energy | -1214.664287 |
| Entropy | 2.450377D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1214.663342 |
| Standard InChI Key | InChIKey=DLEWJSFMKHDWID-MWLCHTKSSA-N |
| Final Isomeric SMILES | CC(C)[C@H](\C(N)=N\O)C(=O)N[C@H](C)c1sc(C)cc1 |
| SMILES | C[C@H](C1=[CH][CH]=C(S1)C)NC(=O)[C@@H](/C(=N/O)/N)C(C)C |
| Gibbs energy | -1214.7364 |
| Thermal correction to Energy | 0.381376 |
| Thermal correction to Enthalpy | 0.382321 |
| Thermal correction to Gibbs energy | 0.309263 |
