| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@@H](C(=O)N)[NH2+][C@@]1(CCSC1)C(=O)[O-] |
| Molar mass | 218.07251 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 14.10055 |
| Number of basis functions | 242 |
| Zero Point Vibrational Energy | 0.250678 |
| InChI | InChI=1/C8H14N2O3S/c1-5(6(9)11)10-8(7(12)13)2-3-14-4-8/h5H,2-4,10H2,1H3,(H2,9,11)/t5-,8+/m0/s1/f/h9H2 |
| Number of occupied orbitals | 58 |
| Energy at 0K | -1041.844969 |
| Input SMILES | C[C@@H](C(=O)N)[NH2+][C@@]1(CCSC1)C(=O)[O-] |
| Number of orbitals | 242 |
| Number of virtual orbitals | 184 |
| Standard InChI | InChI=1S/C8H14N2O3S/c1-5(6(9)11)10-8(7(12)13)2-3-14-4-8/h5H,2-4,10H2,1H3,(H2,9,11)/t5-,8+/m0/s1 |
| Total Energy | -1041.831341 |
| Entropy | 1.872078D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1041.830397 |
| Standard InChI Key | InChIKey=LKHBZFNWQRBHSE-YLWLKBPMSA-N |
| Final Isomeric SMILES | C[C@H]([NH2][C@@]1(CCSC1)C([O])=O)C(N)=O |
| SMILES | C[C@@H]([C]([NH2])=O)[NH2][C@@]1(CCSC1)[C]([O])=O |
| Gibbs energy | -1041.886213 |
| Thermal correction to Energy | 0.264305 |
| Thermal correction to Enthalpy | 0.26525 |
| Thermal correction to Gibbs energy | 0.209434 |
