| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1cc(ccc1/C(=C\2/C(=O)NC(=O)N(C2=O)c3ccc(cc3)Br)/NCCc4cnc[nH]4)F |
| Molar mass | 497.04988 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.29563 |
| Number of basis functions | 529 |
| Zero Point Vibrational Energy | 0.394841 |
| InChI | InChI=1/C22H17BrFN5O3/c23-14-3-7-17(8-4-14)29-21(31)18(20(30)28-22(29)32)19(13-1-5-15(24)6-2-13)26-10-9-16-11-25-12-27-16/h1-8,11-12,26H,9-10H2,(H,25,27)(H,28,30,32)/f/h27-28H |
| Number of occupied orbitals | 126 |
| Energy at 0K | -4008.828743 |
| Input SMILES | Fc1ccc(cc1)/C(=C\1/C(=O)NC(=O)N(C1=O)c1ccc(cc1)Br)/NCCc1[nH]cnc1 |
| Number of orbitals | 529 |
| Number of virtual orbitals | 403 |
| Standard InChI | InChI=1S/C22H17BrFN5O3/c23-14-3-7-17(8-4-14)29-21(31)18(20(30)28-22(29)32)19(13-1-5-15(24)6-2-13)26-10-9-16-11-25-12-27-16/h1-8,11-12,26H,9-10H2,(H,25,27)(H,28,30,32) |
| Total Energy | -4008.80265 |
| Entropy | 3.068422D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -4008.801706 |
| Standard InChI Key | InChIKey=PCHJZBVGLLGHFH-UHFFFAOYSA-N |
| Final Isomeric SMILES | F[C]1[CH][CH][C]([CH][CH]1)[C](NCCc2[nH]cnc2)[C]3C(=O)NC(=O)N([C]4[CH][CH][C](Br)[CH][CH]4)C3=O |
| SMILES | F[C]1[CH][CH][C]([CH][CH]1)[C]([C]1C(=O)NC(=O)N(C1=O)[C]1[CH][CH][C]([CH][CH]1)Br)[NH]CCC1=[CH][N]=[CH][NH]1 |
| Gibbs energy | -4008.893191 |
| Thermal correction to Energy | 0.420934 |
| Thermal correction to Enthalpy | 0.421878 |
| Thermal correction to Gibbs energy | 0.330393 |
