| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc(cc1)SCC(=O)N[C@H]2CCCNC2=O |
| Molar mass | 278.1089 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 12.30516 |
| Number of basis functions | 325 |
| Zero Point Vibrational Energy | 0.328963 |
| InChI | InChI=1/C14H18N2O2S/c1-10-4-6-11(7-5-10)19-9-13(17)16-12-3-2-8-15-14(12)18/h4-7,12H,2-3,8-9H2,1H3,(H,15,18)(H,16,17)/t12-/m0/s1/f/h15-16H |
| Number of occupied orbitals | 74 |
| Energy at 0K | -1196.490635 |
| Input SMILES | O=C(N[C@H]1CCCNC1=O)CSc1ccc(cc1)C |
| Number of orbitals | 325 |
| Number of virtual orbitals | 251 |
| Standard InChI | InChI=1S/C14H18N2O2S/c1-10-4-6-11(7-5-10)19-9-13(17)16-12-3-2-8-15-14(12)18/h4-7,12H,2-3,8-9H2,1H3,(H,15,18)(H,16,17)/t12-/m0/s1 |
| Total Energy | -1196.472703 |
| Entropy | 2.366292D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1196.471759 |
| Standard InChI Key | InChIKey=GOVOYPRPUNVUKA-LBPRGKRZSA-N |
| Final Isomeric SMILES | C[C]1[CH][CH][C]([CH][CH]1)SCC(=O)N[C@H]2CCCNC2=O |
| SMILES | O=C(N[C@H]1CCCNC1=O)CS[C]1[CH][CH][C]([CH][CH]1)C |
| Gibbs energy | -1196.54231 |
| Thermal correction to Energy | 0.346895 |
| Thermal correction to Enthalpy | 0.347839 |
| Thermal correction to Gibbs energy | 0.277287 |
