| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC[C@@H](C(=O)[O-])NC(=O)[C@H]1CSC[NH2+]1 |
| Molar mass | 218.07251 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 13.50735 |
| Number of basis functions | 242 |
| Zero Point Vibrational Energy | 0.248956 |
| InChI | InChI=1/C8H14N2O3S/c1-2-5(8(12)13)10-7(11)6-3-14-4-9-6/h5-6,9H,2-4H2,1H3,(H,10,11)(H,12,13)/t5-,6+/m0/s1/f/h10,12H |
| Number of occupied orbitals | 58 |
| Energy at 0K | -1041.86813 |
| Input SMILES | [O-]C(=O)[C@@H](NC(=O)[C@H]1CSC[NH2+]1)CC |
| Number of orbitals | 242 |
| Number of virtual orbitals | 184 |
| Standard InChI | InChI=1S/C8H14N2O3S/c1-2-5(8(12)13)10-7(11)6-3-14-4-9-6/h5-6,9H,2-4H2,1H3,(H,10,11)(H,12,13)/t5-,6+/m0/s1 |
| Total Energy | -1041.853914 |
| Entropy | 2.006842D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1041.85297 |
| Standard InChI Key | InChIKey=GEJKNNGTTYVCJA-NTSWFWBYSA-N |
| Final Isomeric SMILES | CC[C@H](NC(=O)[C@H]1CSCN1)C(O)=O |
| SMILES | CC[C@@H](C(=O)O)NC(=O)[C@H]1CSCN1 |
| Gibbs energy | -1041.912804 |
| Thermal correction to Energy | 0.263172 |
| Thermal correction to Enthalpy | 0.264116 |
| Thermal correction to Gibbs energy | 0.204282 |
