| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | COC(=O)[C@@H](CCSC)NC(=O)N1CCc2c([nH+]c[nH]2)[C@@H]1c3ccc(cc3)Br |
| Molar mass | 467.07525 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.16283 |
| Number of basis functions | 487 |
| Zero Point Vibrational Energy | 0.456476 |
| InChI | InChI=1/C19H24BrN4O3S/c1-27-18(25)15(8-10-28-2)23-19(26)24-9-7-14-16(22-11-21-14)17(24)12-3-5-13(20)6-4-12/h3-6,11,15,17,21-22H,7-10H2,1-2H3,(H,23,26)/t15-,17+/m1/s1/f/h23H |
| Number of occupied orbitals | 120 |
| Energy at 0K | -4142.645286 |
| Input SMILES | CSCC[C@H](C(=O)OC)NC(=O)N1CCc2c([C@@H]1c1ccc(cc1)Br)[nH+]c[nH]2 |
| Number of orbitals | 487 |
| Number of virtual orbitals | 367 |
| Standard InChI | InChI=1S/C19H24BrN4O3S/c1-27-18(25)15(8-10-28-2)23-19(26)24-9-7-14-16(22-11-21-14)17(24)12-3-5-13(20)6-4-12/h3-6,11,15,17,21-22H,7-10H2,1-2H3,(H,23,26)/t15-,17+/m1/s1 |
| Total Energy | -4142.618773 |
| Entropy | 3.042663D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -4142.617829 |
| Standard InChI Key | InChIKey=WOBQKHPTFHDTSS-WBVHZDCISA-N |
| Final Isomeric SMILES | COC(=O)[C@@H](CCSC)NC(=O)N1CCC2=C(N[CH]N2)[C@@H]1[C]3[CH][CH][C](Br)[CH][CH]3 |
| SMILES | CSCC[C@H](C(=O)OC)NC(=O)N1CCC2=C([C@@H]1[C]1[CH][CH][C]([CH][CH]1)Br)[NH][CH][NH]2 |
| Gibbs energy | -4142.708546 |
| Thermal correction to Energy | 0.48299 |
| Thermal correction to Enthalpy | 0.483934 |
| Thermal correction to Gibbs energy | 0.393217 |
