| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CSCC[C@H](C(=O)NCc1cc(cs1)Br)NC(=O)N |
| Molar mass | 364.98673 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 12.12502 |
| Number of basis functions | 340 |
| Zero Point Vibrational Energy | 0.293791 |
| InChI | InChI=1/C11H16BrN3O2S2/c1-18-3-2-9(15-11(13)17)10(16)14-5-8-4-7(12)6-19-8/h4,6,9H,2-3,5H2,1H3,(H,14,16)(H3,13,15,17)/t9-/m1/s1/f/h14-15H,13H2 |
| Number of occupied orbitals | 93 |
| Energy at 0K | -4103.582188 |
| Input SMILES | CSCC[C@H](C(=O)NCc1cc(cs1)Br)NC(=O)N |
| Number of orbitals | 340 |
| Number of virtual orbitals | 247 |
| Standard InChI | InChI=1S/C11H16BrN3O2S2/c1-18-3-2-9(15-11(13)17)10(16)14-5-8-4-7(12)6-19-8/h4,6,9H,2-3,5H2,1H3,(H,14,16)(H3,13,15,17)/t9-/m1/s1 |
| Total Energy | -4103.561554 |
| Entropy | 2.605769D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -4103.56061 |
| Standard InChI Key | InChIKey=ICNVKVGKSRVKJM-SECBINFHSA-N |
| Final Isomeric SMILES | CSCC[C@@H](NC(N)=O)C(=O)NCc1scc(Br)c1 |
| SMILES | CSCC[C@H](C(=O)NC[C]1SC=[C]([CH]=1)Br)NC(=O)N |
| Gibbs energy | -4103.638301 |
| Thermal correction to Energy | 0.314426 |
| Thermal correction to Enthalpy | 0.31537 |
| Thermal correction to Gibbs energy | 0.237679 |
