| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1cc(ccc1NC(=O)c2c3c(sc2NC(=O)C[NH2+]C[C@@H]4CCCO4)CCC3)Br |
| Molar mass | 478.08 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.14732 |
| Number of basis functions | 504 |
| Zero Point Vibrational Energy | 0.47885 |
| InChI | InChI=1/C21H25BrN3O3S/c22-13-6-8-14(9-7-13)24-20(27)19-16-4-1-5-17(16)29-21(19)25-18(26)12-23-11-15-3-2-10-28-15/h6-9,15H,1-5,10-12,23H2,(H,24,27)(H,25,26)/t15-/m0/s1/f/h24-25H |
| Number of occupied orbitals | 123 |
| Energy at 0K | -4164.477507 |
| Input SMILES | Brc1ccc(cc1)NC(=O)c1c(NC(=O)C[NH2+]C[C@@H]2CCCO2)sc2c1CCC2 |
| Number of orbitals | 504 |
| Number of virtual orbitals | 381 |
| Standard InChI | InChI=1S/C21H25BrN3O3S/c22-13-6-8-14(9-7-13)24-20(27)19-16-4-1-5-17(16)29-21(19)25-18(26)12-23-11-15-3-2-10-28-15/h6-9,15H,1-5,10-12,23H2,(H,24,27)(H,25,26)/t15-/m0/s1 |
| Total Energy | -4164.451499 |
| Entropy | 3.021097D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -4164.450555 |
| Standard InChI Key | InChIKey=XJKHGZVOPPPFRI-HNNXBMFYSA-N |
| Final Isomeric SMILES | [O][C](N[C]1[CH][CH][C](Br)[CH][CH]1)[C]2[C](NC(=O)C[NH2]C[C@@H]3CCCO3)SC4=C2CCC4 |
| SMILES | O=[C]([NH][C]1SC2=[C]([C]1[C]([O])N[C]1[CH][CH][C]([CH][CH]1)Br)CCC2)C[NH2]C[C@@H]1CCCO1 |
| Gibbs energy | -4164.540629 |
| Thermal correction to Energy | 0.504858 |
| Thermal correction to Enthalpy | 0.505802 |
| Thermal correction to Gibbs energy | 0.415728 |
