| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCCCN/C(=C(\C#N)/C(=O)C[C@@H](c1cccs1)NC(=O)C)/[O-] |
| Molar mass | 334.12254 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.7329 |
| Number of basis functions | 389 |
| Zero Point Vibrational Energy | 0.370046 |
| InChI | InChI=1/C16H20N3O3S/c1-3-4-7-18-16(22)12(10-17)14(21)9-13(19-11(2)20)15-6-5-8-23-15/h5-6,8,13H,3-4,7,9H2,1-2H3,(H,18,22)(H,19,20)/t13-/m0/s1/f/h18-19H |
| Number of occupied orbitals | 89 |
| Energy at 0K | -1402.683061 |
| Input SMILES | CCCCN/C(=C(/C(=O)C[C@@H](c1cccs1)NC(=O)C)\C#N)/[O-] |
| Number of orbitals | 389 |
| Number of virtual orbitals | 300 |
| Standard InChI | InChI=1S/C16H20N3O3S/c1-3-4-7-18-16(22)12(10-17)14(21)9-13(19-11(2)20)15-6-5-8-23-15/h5-6,8,13H,3-4,7,9H2,1-2H3,(H,18,22)(H,19,20)/t13-/m0/s1 |
| Total Energy | -1402.659317 |
| Entropy | 2.851350D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1402.658372 |
| Standard InChI Key | InChIKey=HEBDXHGKOPRVGM-ZDUSSCGKSA-N |
| Final Isomeric SMILES | CCCCNC(=O)[C](C#N)C(=O)C[C@H](NC(C)=O)c1sccc1 |
| SMILES | CCCCNC(=O)[C]([C](=O)C[C@@H](C1=[CH][CH]=CS1)NC(=O)C)C#N |
| Gibbs energy | -1402.743385 |
| Thermal correction to Energy | 0.393791 |
| Thermal correction to Enthalpy | 0.394735 |
| Thermal correction to Gibbs energy | 0.309722 |
