| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc2c([nH+]1)cccc2Nc3c(c(ncn3)NCC[NH+]4CCCCC4)N |
| Molar mass | 379.24844 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.12118 |
| Number of basis functions | 478 |
| Zero Point Vibrational Energy | 0.534558 |
| InChI | InChI=1/C21H29N7/c1-15-8-9-16-17(26-15)6-5-7-18(16)27-21-19(22)20(24-14-25-21)23-10-13-28-11-3-2-4-12-28/h5-9,14,26,28H,2-4,10-13,22H2,1H3,(H2,23,24,25,27)/f/h23,27H |
| Number of occupied orbitals | 101 |
| Energy at 0K | -1192.332413 |
| Input SMILES | Cc1ccc2c([nH+]1)cccc2Nc1ncnc(c1N)NCC[NH+]1CCCCC1 |
| Number of orbitals | 478 |
| Number of virtual orbitals | 377 |
| Standard InChI | InChI=1S/C21H29N7/c1-15-8-9-16-17(26-15)6-5-7-18(16)27-21-19(22)20(24-14-25-21)23-10-13-28-11-3-2-4-12-28/h5-9,14,26,28H,2-4,10-13,22H2,1H3,(H2,23,24,25,27) |
| Total Energy | -1192.308403 |
| Entropy | 2.789737D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1192.307459 |
| Standard InChI Key | InChIKey=YZZQAWSQUGIYHC-UHFFFAOYSA-N |
| Final Isomeric SMILES | C[C]1[CH][CH][C]2[C]([CH][CH][CH][C]2N[C]3[N][CH][N][C](NCC[NH]4CCCCC4)[C]3N)N1 |
| SMILES | C[C]1[CH][CH][C]2[C]([CH][CH][CH][C]2N[C]2[N][CH][N][C]([C]2N)NCC[NH]2CCCCC2)[NH]1 |
| Gibbs energy | -1192.390635 |
| Thermal correction to Energy | 0.558568 |
| Thermal correction to Enthalpy | 0.559512 |
| Thermal correction to Gibbs energy | 0.476335 |
