| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc(cc1)/C=C/2\CCC[C@H]3C2=[NH+]c4ncnn4[C@H]3c5ccc(cc5)C |
| Molar mass | 369.20792 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 8.35818 |
| Number of basis functions | 470 |
| Zero Point Vibrational Energy | 0.48027 |
| InChI | InChI=1/C24H25N4/c1-16-6-10-18(11-7-16)14-20-4-3-5-21-22(20)27-24-25-15-26-28(24)23(21)19-12-8-17(2)9-13-19/h6-15,21,23H,3-5H2,1-2H3,(H,25,26,27)/t21-,23-/m0/s1/f/h27H |
| Number of occupied orbitals | 98 |
| Energy at 0K | -1140.508132 |
| Input SMILES | Cc1ccc(cc1)/C=C/1\CCC[C@H]2C1=[NH+]c1ncnn1[C@H]2c1ccc(cc1)C |
| Number of orbitals | 470 |
| Number of virtual orbitals | 372 |
| Standard InChI | InChI=1S/C24H25N4/c1-16-6-10-18(11-7-16)14-20-4-3-5-21-22(20)27-24-25-15-26-28(24)23(21)19-12-8-17(2)9-13-19/h6-15,21,23H,3-5H2,1-2H3,(H,25,26,27)/t21-,23-/m0/s1 |
| Total Energy | -1140.485661 |
| Entropy | 2.692135D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1140.484717 |
| Standard InChI Key | InChIKey=DBOWEDCBJVWDIQ-GMAHTHKFSA-N |
| Final Isomeric SMILES | C[C]1[CH][CH][C]([CH][CH]1)[CH][C]2CCC[C@H]3[C]2N[C]4[N]C=NN4[C@H]3[C]5[CH][CH][C](C)[CH][CH]5 |
| SMILES | C[C]1[CH][CH][C]([CH][CH]1)[C@H]1[C@H]2CCC[C]([C]2[NH][C]2[N]1N=[CH][N]2)[CH][C]1[CH][CH][C]([CH][CH]1)C |
| Gibbs energy | -1140.564983 |
| Thermal correction to Energy | 0.502741 |
| Thermal correction to Enthalpy | 0.503685 |
| Thermal correction to Gibbs energy | 0.423418 |
