| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC[NH+]1CCc2c(sc(c2[C@H](C)NC(=O)Nc3ccc(cc3)Br)n4cccc4)C1 |
| Molar mass | 473.10107 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.72554 |
| Number of basis functions | 506 |
| Zero Point Vibrational Energy | 0.489968 |
| InChI | InChI=1/C22H26BrN4OS/c1-3-26-13-10-18-19(14-26)29-21(27-11-4-5-12-27)20(18)15(2)24-22(28)25-17-8-6-16(23)7-9-17/h4-9,11-12,15,26H,3,10,13-14H2,1-2H3,(H2,24,25,28)/t15-/m0/s1/f/h24-25H |
| Number of occupied orbitals | 122 |
| Energy at 0K | -4107.59732 |
| Input SMILES | CC[NH+]1CCc2c(C1)sc(c2[C@@H](NC(=O)Nc1ccc(cc1)Br)C)n1cccc1 |
| Number of orbitals | 506 |
| Number of virtual orbitals | 384 |
| Standard InChI | InChI=1S/C22H26BrN4OS/c1-3-26-13-10-18-19(14-26)29-21(27-11-4-5-12-27)20(18)15(2)24-22(28)25-17-8-6-16(23)7-9-17/h4-9,11-12,15,26H,3,10,13-14H2,1-2H3,(H2,24,25,28)/t15-/m0/s1 |
| Total Energy | -4107.570983 |
| Entropy | 3.009358D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -4107.570039 |
| Standard InChI Key | InChIKey=GRXQLQYDZIIUEP-HNNXBMFYSA-N |
| Final Isomeric SMILES | CC[NH]1CCc2c(C1)sc(n3cccc3)c2[C@H](C)NC(=O)N[C]4[CH][CH][C](Br)[CH][CH]4 |
| SMILES | CC[NH]1CC[C]2=C(C1)SC(=[C]2[C@@H](NC(=O)N[C]1[CH][CH][C]([CH][CH]1)Br)C)N1C=[CH][CH]=C1 |
| Gibbs energy | -4107.659763 |
| Thermal correction to Energy | 0.516305 |
| Thermal correction to Enthalpy | 0.517249 |
| Thermal correction to Gibbs energy | 0.427525 |
