| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc(cc1C)S(=O)(=O)c2c(cc(n(c2=O)CC(=O)Nc3ccc(c(c3)C)Br)C)C |
| Molar mass | 516.07184 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.99194 |
| Number of basis functions | 549 |
| Zero Point Vibrational Energy | 0.485645 |
| InChI | InChI=1/C24H25BrN2O4S/c1-14-6-8-20(12-15(14)2)32(30,31)23-17(4)10-18(5)27(24(23)29)13-22(28)26-19-7-9-21(25)16(3)11-19/h6-12H,13H2,1-5H3,(H,26,28)/f/h26H |
| Number of occupied orbitals | 133 |
| Energy at 0K | -4298.636964 |
| Input SMILES | O=C(Cn1c(C)cc(c(c1=O)S(=O)(=O)c1ccc(c(c1)C)C)C)Nc1ccc(c(c1)C)Br |
| Number of orbitals | 549 |
| Number of virtual orbitals | 416 |
| Standard InChI | InChI=1S/C24H25BrN2O4S/c1-14-6-8-20(12-15(14)2)32(30,31)23-17(4)10-18(5)27(24(23)29)13-22(28)26-19-7-9-21(25)16(3)11-19/h6-12H,13H2,1-5H3,(H,26,28) |
| Total Energy | -4298.607591 |
| Entropy | 3.169579D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -4298.606647 |
| Standard InChI Key | InChIKey=YKCKRDOXZCTASP-UHFFFAOYSA-N |
| Final Isomeric SMILES | C[C]1[CH][CH][C]([CH][C]1C)[S]([O])(=O)[C]2[C](C)C=C(C)N(CC(=O)N[C]3[CH][CH][C](Br)[C](C)[CH]3)[C]2[O] |
| SMILES | O=C(CN1C(=[CH][C]([C]([C]1[O])[S@]([O])(=O)[C]1[CH][CH][C]([C]([CH]1)C)C)C)C)N[C]1[CH][CH][C]([C]([CH]1)C)Br |
| Gibbs energy | -4298.701148 |
| Thermal correction to Energy | 0.515018 |
| Thermal correction to Enthalpy | 0.515962 |
| Thermal correction to Gibbs energy | 0.421461 |
