| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1cc(ccc1C(=O)[O-])N(C)[C@@H](C)c2cccs2 |
| Molar mass | 274.09018 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.33888 |
| Number of basis functions | 321 |
| Zero Point Vibrational Energy | 0.300292 |
| InChI | InChI=1/C15H16NO2S/c1-10-9-12(6-7-13(10)15(17)18)16(3)11(2)14-5-4-8-19-14/h4-9,11H,1-3H3/t11-/m0/s1 |
| Number of occupied orbitals | 73 |
| Energy at 0K | -1178.733076 |
| Input SMILES | CN([C@H](c1cccs1)C)c1ccc(c(c1)C)C(=O)[O-] |
| Number of orbitals | 321 |
| Number of virtual orbitals | 248 |
| Standard InChI | InChI=1S/C15H16NO2S/c1-10-9-12(6-7-13(10)15(17)18)16(3)11(2)14-5-4-8-19-14/h4-9,11H,1-3H3/t11-/m0/s1 |
| Total Energy | -1178.716045 |
| Entropy | 2.190776D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1178.715101 |
| Standard InChI Key | InChIKey=NOSNFRCFNXUUIF-NSHDSACASA-N |
| Final Isomeric SMILES | C[C]1[CH][C]([CH][CH][C]1C([O])=O)N(C)[C@@H](C)c2sccc2 |
| SMILES | C[C@H](N([C]1[CH][CH][C]([C]([CH]1)C)[C]([O])=O)C)[C]1=[CH][CH]=CS1 |
| Gibbs energy | -1178.780419 |
| Thermal correction to Energy | 0.317323 |
| Thermal correction to Enthalpy | 0.318267 |
| Thermal correction to Gibbs energy | 0.252949 |
