| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCc1ccccc1N/C(=N/C(=O)c2ccccc2Br)/[N-]CCc3c(nn(c3C)CC)C |
| Molar mass | 494.15555 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.78651 |
| Number of basis functions | 553 |
| Zero Point Vibrational Energy | 0.538708 |
| InChI | InChI=1/C25H29BrN5O/c1-5-19-11-7-10-14-23(19)28-25(29-24(32)21-12-8-9-13-22(21)26)27-16-15-20-17(3)30-31(6-2)18(20)4/h7-14H,5-6,15-16H2,1-4H3,(H,27,28,29)/f/h28H |
| Number of occupied orbitals | 129 |
| Energy at 0K | -3880.071495 |
| Input SMILES | CCc1ccccc1N/C(=N/C(=O)c1ccccc1Br)/[N-]CCc1c(C)nn(c1C)CC |
| Number of orbitals | 553 |
| Number of virtual orbitals | 424 |
| Standard InChI | InChI=1S/C25H29BrN5O/c1-5-19-11-7-10-14-23(19)28-25(29-24(32)21-12-8-9-13-22(21)26)27-16-15-20-17(3)30-31(6-2)18(20)4/h7-14H,5-6,15-16H2,1-4H3,(H,27,28,29) |
| Total Energy | -3880.041374 |
| Entropy | 3.305719D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -3880.04043 |
| Standard InChI Key | InChIKey=VTSKCCWKWDEUDH-UHFFFAOYSA-N |
| Final Isomeric SMILES | CC[C]1[CH][CH][CH][CH][C]1NC([N][C]([O])[C]2[CH][CH][CH][CH][C]2Br)=NCC[C]3[C](C)[N]N(CC)[C]3C |
| SMILES | CC[N]1[N][C]([C]([C]1C)CC/N=[C]([N][C]([O])[C]1[CH][CH][CH][CH][C]1Br)\N[C]1[CH][CH][CH][CH][C]1CC)C |
| Gibbs energy | -3880.13899 |
| Thermal correction to Energy | 0.56883 |
| Thermal correction to Enthalpy | 0.569774 |
| Thermal correction to Gibbs energy | 0.471213 |
