| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCS(=O)(=O)N1CCN(CC1)[C@H](C)C(=O)NC(=O)N |
| Molar mass | 292.12053 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 13.96912 |
| Number of basis functions | 329 |
| Zero Point Vibrational Energy | 0.351555 |
| InChI | InChI=1/C10H20N4O4S/c1-3-19(17,18)14-6-4-13(5-7-14)8(2)9(15)12-10(11)16/h8H,3-7H2,1-2H3,(H3,11,12,15,16)/t8-/m1/s1/f/h12H,11H2 |
| Number of occupied orbitals | 78 |
| Energy at 0K | -1304.682873 |
| Input SMILES | CCS(=O)(=O)N1CCN(CC1)[C@@H](C(=O)NC(=O)N)C |
| Number of orbitals | 329 |
| Number of virtual orbitals | 251 |
| Standard InChI | InChI=1S/C10H20N4O4S/c1-3-19(17,18)14-6-4-13(5-7-14)8(2)9(15)12-10(11)16/h8H,3-7H2,1-2H3,(H3,11,12,15,16)/t8-/m1/s1 |
| Total Energy | -1304.663584 |
| Entropy | 2.357806D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1304.66264 |
| Standard InChI Key | InChIKey=CXDWKQWUCWDDHX-MRVPVSSYSA-N |
| Final Isomeric SMILES | CC[S](=O)(=O)N1CCN(CC1)[C@H](C)C(=O)NC(N)=O |
| SMILES | CCS(=O)(=O)N1CCN(CC1)[C@@H](C(=O)NC(=O)N)C |
| Gibbs energy | -1304.732938 |
| Thermal correction to Energy | 0.370844 |
| Thermal correction to Enthalpy | 0.371788 |
| Thermal correction to Gibbs energy | 0.30149 |
