| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc(o1)C[NH+]2CCN(C[C@@H]2CCO)Cc3cccn3c4ccccn4 |
| Molar mass | 381.22905 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.95984 |
| Number of basis functions | 478 |
| Zero Point Vibrational Energy | 0.529453 |
| InChI | InChI=1/C22H29N4O2/c1-18-7-8-21(28-18)17-25-13-12-24(15-19(25)9-14-27)16-20-5-4-11-26(20)22-6-2-3-10-23-22/h2-8,10-11,19,25,27H,9,12-17H2,1H3/t19-/m0/s1 |
| Number of occupied orbitals | 102 |
| Energy at 0K | -1216.726422 |
| Input SMILES | OCC[C@H]1CN(CC[NH+]1Cc1ccc(o1)C)Cc1cccn1c1ccccn1 |
| Number of orbitals | 478 |
| Number of virtual orbitals | 376 |
| Standard InChI | InChI=1S/C22H29N4O2/c1-18-7-8-21(28-18)17-25-13-12-24(15-19(25)9-14-27)16-20-5-4-11-26(20)22-6-2-3-10-23-22/h2-8,10-11,19,25,27H,9,12-17H2,1H3/t19-/m0/s1 |
| Total Energy | -1216.702004 |
| Entropy | 2.803522D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1216.70106 |
| Standard InChI Key | InChIKey=JTGXOQLAXRGYPU-IBGZPJMESA-N |
| Final Isomeric SMILES | Cc1oc(C[NH]2CCN(C[C@@H]2CCO)Cc3cccn3[C]4[CH][CH][CH][CH][N]4)cc1 |
| SMILES | OCC[C@H]1CN(CC[NH]1CC1=[CH][CH]=C(O1)C)CC1=[CH][CH]=CN1[C]1[CH][CH][CH][CH][N]1 |
| Gibbs energy | -1216.784647 |
| Thermal correction to Energy | 0.553871 |
| Thermal correction to Enthalpy | 0.554815 |
| Thermal correction to Gibbs energy | 0.471228 |
