| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CNc1nc(nc(n1)Nc2ccc(cc2)C3=[NH+]CCN3)Nc4ccc(cc4)C5=[NH+]CCN5 |
| Molar mass | 430.23419 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.12473 |
| Number of basis functions | 532 |
| Zero Point Vibrational Energy | 0.521912 |
| InChI | InChI=1/C22H26N10/c1-23-20-30-21(28-16-6-2-14(3-7-16)18-24-10-11-25-18)32-22(31-20)29-17-8-4-15(5-9-17)19-26-12-13-27-19/h2-9,24-27H,10-13H2,1H3,(H3,23,28,29,30,31,32)/f/h23,28-29H |
| Number of occupied orbitals | 113 |
| Energy at 0K | -1391.899639 |
| Input SMILES | CNc1nc(Nc2ccc(cc2)C2=[NH+]CCN2)nc(n1)Nc1ccc(cc1)C1=[NH+]CCN1 |
| Number of orbitals | 532 |
| Number of virtual orbitals | 419 |
| Standard InChI | InChI=1S/C22H26N10/c1-23-20-30-21(28-16-6-2-14(3-7-16)18-24-10-11-25-18)32-22(31-20)29-17-8-4-15(5-9-17)19-26-12-13-27-19/h2-9,24-27H,10-13H2,1H3,(H3,23,28,29,30,31,32) |
| Total Energy | -1391.872884 |
| Entropy | 2.994432D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1391.87194 |
| Standard InChI Key | InChIKey=QTRMEYKKXIRIMP-UHFFFAOYSA-N |
| Final Isomeric SMILES | CN[C]1[N][C]([N][C]([N]1)N[C]2[CH][CH][C]([CH][CH]2)[C]3NCCN3)N[C]4[CH][CH][C]([CH][CH]4)[C]5NCCN5 |
| SMILES | C[NH][C]1[N][C]([N][C]([N]1)N[C]1[CH][CH][C]([CH][CH]1)[C]1[NH]CC[NH]1)N[C]1[CH][CH][C]([CH][CH]1)[C]1[NH]CC[NH]1 |
| Gibbs energy | -1391.961219 |
| Thermal correction to Energy | 0.548667 |
| Thermal correction to Enthalpy | 0.549611 |
| Thermal correction to Gibbs energy | 0.460333 |
