| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C1CS(=O)(=O)C[C@H]1CNS(=O)(=O)N2CC[NH2+]CC2 |
| Molar mass | 298.08952 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 13.42925 |
| Number of basis functions | 318 |
| Zero Point Vibrational Energy | 0.349272 |
| InChI | InChI=1/C9H20N3O4S2/c13-17(14)6-1-9(8-17)7-11-18(15,16)12-4-2-10-3-5-12/h9,11H,1-8,10H2/t9-/m1/s1 |
| Number of occupied orbitals | 79 |
| Energy at 0K | -1609.554756 |
| Input SMILES | O=S1(=O)CC[C@@H](C1)CNS(=O)(=O)N1CC[NH2+]CC1 |
| Number of orbitals | 318 |
| Number of virtual orbitals | 239 |
| Standard InChI | InChI=1S/C9H20N3O4S2/c13-17(14)6-1-9(8-17)7-11-18(15,16)12-4-2-10-3-5-12/h9,11H,1-8,10H2/t9-/m1/s1 |
| Total Energy | -1609.538228 |
| Entropy | 2.145766D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1609.537284 |
| Standard InChI Key | InChIKey=LEYUSPKUGRZAMG-SECBINFHSA-N |
| Final Isomeric SMILES | [O][S]1(=O)CC[C@H](CN[S](=O)(=O)N2CC[NH2]CC2)C1 |
| SMILES | O=S(=O)(N1CC[NH2]CC1)NC[C@H]1CC[S@@](=O)([O])C1 |
| Gibbs energy | -1609.60126 |
| Thermal correction to Energy | 0.3658 |
| Thermal correction to Enthalpy | 0.366745 |
| Thermal correction to Gibbs energy | 0.302769 |
