| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CN(Cc1ccc(s1)Br)C(=O)NCc2ccc(s2)Cl |
| Molar mass | 377.9263 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.75087 |
| Number of basis functions | 336 |
| Zero Point Vibrational Energy | 0.243297 |
| InChI | InChI=1/C12H12BrClN2OS2/c1-16(7-9-2-4-10(13)18-9)12(17)15-6-8-3-5-11(14)19-8/h2-5H,6-7H2,1H3,(H,15,17)/f/h15H |
| Number of occupied orbitals | 95 |
| Energy at 0K | -4469.291656 |
| Input SMILES | Clc1ccc(s1)CNC(=O)N(Cc1ccc(s1)Br)C |
| Number of orbitals | 336 |
| Number of virtual orbitals | 241 |
| Standard InChI | InChI=1S/C12H12BrClN2OS2/c1-16(7-9-2-4-10(13)18-9)12(17)15-6-8-3-5-11(14)19-8/h2-5H,6-7H2,1H3,(H,15,17) |
| Total Energy | -4469.273119 |
| Entropy | 2.442462D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -4469.272174 |
| Standard InChI Key | InChIKey=KRJNJGVRGIWKKC-UHFFFAOYSA-N |
| Final Isomeric SMILES | CN(Cc1sc(Br)cc1)C(=O)NCc2sc(Cl)cc2 |
| SMILES | ClC1=[CH][CH]=C(S1)CNC(=O)N(CC1=[CH][CH]=C(S1)Br)C |
| Gibbs energy | -4469.344996 |
| Thermal correction to Energy | 0.261835 |
| Thermal correction to Enthalpy | 0.262779 |
| Thermal correction to Gibbs energy | 0.189958 |
