| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CS[P@]1(=O)NN2C[C@@H]3C=C(C(=C[C@@H]3C[C@@H]2CO1)F)Cl |
| Molar mass | 324.02644 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.77019 |
| Number of basis functions | 327 |
| Zero Point Vibrational Energy | 0.28433 |
| InChI | InChI=1/C11H15ClFN2O2PS/c1-19-18(16)14-15-5-8-3-10(12)11(13)4-7(8)2-9(15)6-17-18/h3-4,7-9H,2,5-6H2,1H3,(H,14,16)/t7-,8-,9+,18-/m0/s1/f/h14H |
| Number of occupied orbitals | 84 |
| Energy at 0K | -1980.759824 |
| Input SMILES | CS[P@@]1(=O)OC[C@@H]2N(N1)C[C@H]1[C@@H](C2)C=C(C(=C1)Cl)F |
| Number of orbitals | 327 |
| Number of virtual orbitals | 243 |
| Standard InChI | InChI=1S/C11H15ClFN2O2PS/c1-19-18(16)14-15-5-8-3-10(12)11(13)4-7(8)2-9(15)6-17-18/h3-4,7-9H,2,5-6H2,1H3,(H,14,16)/t7-,8-,9+,18-/m0/s1 |
| Total Energy | -1980.742954 |
| Entropy | 2.140366D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1980.742009 |
| Standard InChI Key | InChIKey=JGJXPQMDMBFZSB-ROJVYMNTSA-N |
| Final Isomeric SMILES | CS[P@]1(=O)NN2C[C@@H]3C=C(Cl)C(=C[C@@H]3C[C@@H]2CO1)F |
| SMILES | CS[P@@]1(=O)OC[C@@H]2[N@@](N1)C[C@H]1[C@@H](C2)C=C(C(=C1)Cl)F |
| Gibbs energy | -1980.805824 |
| Thermal correction to Energy | 0.3012 |
| Thermal correction to Enthalpy | 0.302144 |
| Thermal correction to Gibbs energy | 0.23833 |
