| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC(C)[C@H](C(=O)N(CCOC)[C@@H]1CCS(=O)(=O)C1)[NH3+] |
| Molar mass | 293.1535 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 13.90327 |
| Number of basis functions | 339 |
| Zero Point Vibrational Energy | 0.41656 |
| InChI | InChI=1/C12H25N2O4S/c1-9(2)11(13)12(15)14(5-6-18-3)10-4-7-19(16,17)8-10/h9-11H,4-8H2,1-3,13H3/t10-,11-/m1/s1 |
| Number of occupied orbitals | 79 |
| Energy at 0K | -1274.119898 |
| Input SMILES | COCCN(C(=O)[C@@H](C(C)C)[NH3+])[C@@H]1CCS(=O)(=O)C1 |
| Number of orbitals | 339 |
| Number of virtual orbitals | 260 |
| Standard InChI | InChI=1S/C12H25N2O4S/c1-9(2)11(13)12(15)14(5-6-18-3)10-4-7-19(16,17)8-10/h9-11H,4-8H2,1-3,13H3/t10-,11-/m1/s1 |
| Total Energy | -1274.099581 |
| Entropy | 2.391950D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1274.098637 |
| Standard InChI Key | InChIKey=VRBQLQVMZQBLPK-GHMZBOCLSA-N |
| Final Isomeric SMILES | COCCN([C@@H]1CC[S]([O])(=O)C1)C(=O)[C@H]([NH3])C(C)C |
| SMILES | COCC[N]([C](=O)[C@@H](C(C)C)[NH3])[C@@H]1CC[S@@](=O)([O])C1 |
| Gibbs energy | -1274.169953 |
| Thermal correction to Energy | 0.436877 |
| Thermal correction to Enthalpy | 0.437822 |
| Thermal correction to Gibbs energy | 0.366506 |
