| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1cc2cccnc2c(c1)OCC(=O)N/N=C/c3ccc(c(c3)Br)OCc4ccc(cc4)F |
| Molar mass | 507.05938 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.63793 |
| Number of basis functions | 548 |
| Zero Point Vibrational Energy | 0.423097 |
| InChI | InChI=1/C25H19BrFN3O3/c26-21-13-18(8-11-22(21)32-15-17-6-9-20(27)10-7-17)14-29-30-24(31)16-33-23-5-1-3-19-4-2-12-28-25(19)23/h1-14H,15-16H2,(H,30,31)/b29-14+/f/h30H |
| Number of occupied orbitals | 129 |
| Energy at 0K | -4014.555368 |
| Input SMILES | O=C(COc1cccc2c1nccc2)N/N=C/c1ccc(c(c1)Br)OCc1ccc(cc1)F |
| Number of orbitals | 548 |
| Number of virtual orbitals | 419 |
| Standard InChI | InChI=1S/C25H19BrFN3O3/c26-21-13-18(8-11-22(21)32-15-17-6-9-20(27)10-7-17)14-29-30-24(31)16-33-23-5-1-3-19-4-2-12-28-25(19)23/h1-14H,15-16H2,(H,30,31)/b29-14+ |
| Total Energy | -4014.530076 |
| Entropy | 2.937817D-04 |
| Number of imaginary frequencies | 2 |
| Enthalpy | -4014.529132 |
| Standard InChI Key | InChIKey=VCRBSEPAYHGZNX-IPPBACCNSA-N |
| Final Isomeric SMILES | F[C]1[CH][CH][C]([CH][CH]1)CO[C]2[CH][CH][C]([CH][C]2Br)/C=N/NC(=O)CO[C]3[CH]C=C[C]4C=C[CH][N][C]34 |
| SMILES | O=C(CO[C]1[CH][CH]=[CH][C]2[C]1[N][CH][CH]=[CH]2)N/N=C/[C]1[CH][CH][C]([C]([CH]1)Br)OC[C]1[CH][CH][C]([CH][CH]1)F |
| Gibbs energy | -4014.616723 |
| Thermal correction to Energy | 0.448389 |
| Thermal correction to Enthalpy | 0.449333 |
| Thermal correction to Gibbs energy | 0.361742 |
