| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc(cc1)c2nc(cc(n2)N3CCc4ccccc4C3)c5cc(cnc5)Br |
| Molar mass | 442.07931 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.44201 |
| Number of basis functions | 488 |
| Zero Point Vibrational Energy | 0.408086 |
| InChI | InChI=1/C24H19BrN4/c25-21-12-20(14-26-15-21)22-13-23(28-24(27-22)18-7-2-1-3-8-18)29-11-10-17-6-4-5-9-19(17)16-29/h1-9,12-15H,10-11,16H2 |
| Number of occupied orbitals | 113 |
| Energy at 0K | -3707.220207 |
| Input SMILES | Brc1cncc(c1)c1cc(nc(n1)c1ccccc1)N1CCc2c(C1)cccc2 |
| Number of orbitals | 488 |
| Number of virtual orbitals | 375 |
| Standard InChI | InChI=1S/C24H19BrN4/c25-21-12-20(14-26-15-21)22-13-23(28-24(27-22)18-7-2-1-3-8-18)29-11-10-17-6-4-5-9-19(17)16-29/h1-9,12-15H,10-11,16H2 |
| Total Energy | -3707.198568 |
| Entropy | 2.624283D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -3707.197623 |
| Standard InChI Key | InChIKey=VSTWNLYVOQZWJG-UHFFFAOYSA-N |
| Final Isomeric SMILES | Br[C]1[CH][N][CH][C]([CH]1)[C]2[CH][C]([N][C]([N]2)[C]3[CH][CH][CH][CH][CH]3)N4CC[C]5[CH][CH][CH][CH][C]5C4 |
| SMILES | Br[C]1[CH][N][CH][C]([CH]1)[C]1[CH][C]([N][C]([N]1)[C]1[CH][CH][CH][CH][CH]1)[N@@]1CC[C]2[C]([CH][CH][CH][CH]2)C1 |
| Gibbs energy | -3707.275866 |
| Thermal correction to Energy | 0.429725 |
| Thermal correction to Enthalpy | 0.430669 |
| Thermal correction to Gibbs energy | 0.352427 |
