| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCCS(=O)(=O)N1CCC(CC1)C(=O)N(CC)C[C@H](C)C#N |
| Molar mass | 329.17731 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 15.37376 |
| Number of basis functions | 388 |
| Zero Point Vibrational Energy | 0.455155 |
| InChI | InChI=1/C15H27N3O3S/c1-4-10-22(20,21)18-8-6-14(7-9-18)15(19)17(5-2)12-13(3)11-16/h13-14H,4-10,12H2,1-3H3/t13-/m1/s1 |
| Number of occupied orbitals | 89 |
| Energy at 0K | -1368.682884 |
| Input SMILES | CCCS(=O)(=O)N1CCC(CC1)C(=O)N(C[C@@H](C#N)C)CC |
| Number of orbitals | 388 |
| Number of virtual orbitals | 299 |
| Standard InChI | InChI=1S/C15H27N3O3S/c1-4-10-22(20,21)18-8-6-14(7-9-18)15(19)17(5-2)12-13(3)11-16/h13-14H,4-10,12H2,1-3H3/t13-/m1/s1 |
| Total Energy | -1368.659614 |
| Entropy | 2.687070D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1368.658669 |
| Standard InChI Key | InChIKey=VSGMEHUQEOFJFP-CYBMUJFWSA-N |
| Final Isomeric SMILES | CCC[S](=O)(=O)N1CCC(CC1)C(=O)N(CC)C[C@H](C)C#N |
| SMILES | CCCS(=O)(=O)N1CCC(CC1)C(=O)N(C[C@@H](C#N)C)CC |
| Gibbs energy | -1368.738784 |
| Thermal correction to Energy | 0.478425 |
| Thermal correction to Enthalpy | 0.479369 |
| Thermal correction to Gibbs energy | 0.399255 |
