| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCOC(=O)[C@@H]1CCCC[NH+]1CCn2c3c(cccn3)n(c2=O)Cc4ccc(cc4F)Br |
| Molar mass | 505.12506 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.56692 |
| Number of basis functions | 549 |
| Zero Point Vibrational Energy | 0.524121 |
| InChI | InChI=1/C23H27BrFN4O3/c1-2-32-22(30)20-6-3-4-11-27(20)12-13-28-21-19(7-5-10-26-21)29(23(28)31)15-16-8-9-17(24)14-18(16)25/h5,7-10,14,20,27H,2-4,6,11-13,15H2,1H3/t20-/m0/s1 |
| Number of occupied orbitals | 130 |
| Energy at 0K | -3997.755871 |
| Input SMILES | CCOC(=O)[C@@H]1CCCC[NH+]1CCn1c(=O)n(c2c1nccc2)Cc1ccc(cc1F)Br |
| Number of orbitals | 549 |
| Number of virtual orbitals | 419 |
| Standard InChI | InChI=1S/C23H27BrFN4O3/c1-2-32-22(30)20-6-3-4-11-27(20)12-13-28-21-19(7-5-10-26-21)29(23(28)31)15-16-8-9-17(24)14-18(16)25/h5,7-10,14,20,27H,2-4,6,11-13,15H2,1H3/t20-/m0/s1 |
| Total Energy | -3997.728264 |
| Entropy | 3.102230D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -3997.72732 |
| Standard InChI Key | InChIKey=QPGRJFYMZHOXPB-FQEVSTJZSA-N |
| Final Isomeric SMILES | CCOC(=O)[C@@H]1CCCC[NH]1CCN2[C]3[N][CH][CH][CH][C]3N(C[C]4[CH][CH][C](Br)[CH][C]4F)C2=O |
| SMILES | CCOC(=O)[C@@H]1CCCC[NH]1CCN1[C]2[N][CH][CH][CH][C]2N(C1=O)C[C]1[CH][CH][C]([CH][C]1F)Br |
| Gibbs energy | -3997.819813 |
| Thermal correction to Energy | 0.551729 |
| Thermal correction to Enthalpy | 0.552673 |
| Thermal correction to Gibbs energy | 0.460179 |
