| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc(cc1)C/N=C/2\N(C(=O)/C(=C\c3cc(c(o3)N4CCCC4)Br)/S2)Cc5ccccc5 |
| Molar mass | 521.07726 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 8.87873 |
| Number of basis functions | 562 |
| Zero Point Vibrational Energy | 0.486384 |
| InChI | InChI=1/C26H24BrN3O2S/c27-22-15-21(32-25(22)29-13-7-8-14-29)16-23-24(31)30(18-20-11-5-2-6-12-20)26(33-23)28-17-19-9-3-1-4-10-19/h1-6,9-12,15-16H,7-8,13-14,17-18H2 |
| Number of occupied orbitals | 134 |
| Energy at 0K | -4278.512862 |
| Input SMILES | O=C1/C(=C\c2cc(c(o2)N2CCCC2)Br)/S/C(=N/Cc2ccccc2)/N1Cc1ccccc1 |
| Number of orbitals | 562 |
| Number of virtual orbitals | 428 |
| Standard InChI | InChI=1S/C26H24BrN3O2S/c27-22-15-21(32-25(22)29-13-7-8-14-29)16-23-24(31)30(18-20-11-5-2-6-12-20)26(33-23)28-17-19-9-3-1-4-10-19/h1-6,9-12,15-16H,7-8,13-14,17-18H2 |
| Total Energy | -4278.484878 |
| Entropy | 3.234479D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -4278.483934 |
| Standard InChI Key | InChIKey=BQQGVBFMYSEUIK-UHFFFAOYSA-N |
| Final Isomeric SMILES | Br[C]1C=C(O[C]1N2CCCC2)C=C3SC(=NC[C]4[CH][CH][CH][CH][CH]4)N(C[C]5[CH][CH][CH][CH][CH]5)C3=O |
| SMILES | O=C1/C(=[CH][C]2=[CH][C]([C](O2)N2CCCC2)Br)/S/C(=N\C[C]2[CH][CH][CH][CH][CH]2)/N1C[C]1[CH][CH][CH][CH][CH]1 |
| Gibbs energy | -4278.58037 |
| Thermal correction to Energy | 0.514368 |
| Thermal correction to Enthalpy | 0.515312 |
| Thermal correction to Gibbs energy | 0.418875 |
