| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@H]1C(=C(N=N1)C)[C@H]2[C@@H](NC[NH+]2CCCCc3ccccn3)c4ccccc4 |
| Molar mass | 376.25012 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.648 |
| Number of basis functions | 480 |
| Zero Point Vibrational Energy | 0.5419 |
| InChI | InChI=1/C23H30N5/c1-17-21(18(2)27-26-17)23-22(19-10-4-3-5-11-19)25-16-28(23)15-9-7-13-20-12-6-8-14-24-20/h3-6,8,10-12,14,17,22-23,25,28H,7,9,13,15-16H2,1-2H3/t17-,22-,23-/m0/s1 |
| Number of occupied orbitals | 101 |
| Energy at 0K | -1159.875043 |
| Input SMILES | C[C@@H]1N=NC(=C1[C@@H]1[NH+](CCCCc2ccccn2)CN[C@H]1c1ccccc1)C |
| Number of orbitals | 480 |
| Number of virtual orbitals | 379 |
| Standard InChI | InChI=1S/C23H30N5/c1-17-21(18(2)27-26-17)23-22(19-10-4-3-5-11-19)25-16-28(23)15-9-7-13-20-12-6-8-14-24-20/h3-6,8,10-12,14,17,22-23,25,28H,7,9,13,15-16H2,1-2H3/t17-,22-,23-/m0/s1 |
| Total Energy | -1159.850499 |
| Entropy | 2.835989D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1159.849554 |
| Standard InChI Key | InChIKey=JKGUREKKKGGMPG-RTFZILSDSA-N |
| Final Isomeric SMILES | C[C@@H]1N=NC(=C1[C@H]2[C@@H](NC[NH]2CCCC[C]3[CH][CH][CH][CH][N]3)[C]4[CH][CH][CH][CH][CH]4)C |
| SMILES | C[C@@H]1N=NC(=C1[C@@H]1[NH](CCCC[C]2[CH][CH][CH][CH][N]2)CN[C@H]1[C]1[CH][CH][CH][CH][CH]1)C |
| Gibbs energy | -1159.934109 |
| Thermal correction to Energy | 0.566444 |
| Thermal correction to Enthalpy | 0.567388 |
| Thermal correction to Gibbs energy | 0.482834 |
