| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc2=[NH+][C@@H](C=c2c1)CN3CCC[C@@H](C3)N4C=C(NN4)C(=O)NCCCO |
| Molar mass | 385.2352 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 7.12524 |
| Number of basis functions | 478 |
| Zero Point Vibrational Energy | 0.529467 |
| InChI | InChI=1/C20H29N6O2/c27-10-4-8-21-20(28)19-14-26(24-23-19)17-6-3-9-25(13-17)12-16-11-15-5-1-2-7-18(15)22-16/h1-2,5,7,11,14,16-17,22-24,27H,3-4,6,8-10,12-13H2,(H,21,28)/t16-,17-/m0/s1/f/h21H |
| Number of occupied orbitals | 103 |
| Energy at 0K | -1249.823216 |
| Input SMILES | OCCCNC(=O)C1=CN(NN1)[C@H]1CCCN(C1)C[C@@H]1C=c2c(=[NH+]1)cccc2 |
| Number of orbitals | 478 |
| Number of virtual orbitals | 375 |
| Standard InChI | InChI=1S/C20H29N6O2/c27-10-4-8-21-20(28)19-14-26(24-23-19)17-6-3-9-25(13-17)12-16-11-15-5-1-2-7-18(15)22-16/h1-2,5,7,11,14,16-17,22-24,27H,3-4,6,8-10,12-13H2,(H,21,28)/t16-,17-/m0/s1 |
| Total Energy | -1249.798344 |
| Entropy | 2.862921D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1249.7974 |
| Standard InChI Key | InChIKey=WFEIMOZGIHKRGR-IRXDYDNUSA-N |
| Final Isomeric SMILES | OCCCNC(=O)C1=CN(NN1)[C@H]2CCCN(C[C@H]3N[C]4C=CC=CC4=C3)C2 |
| SMILES | OCCCNC(=O)C1=CN(NN1)[C@H]1CCCN(C1)C[C@@H]1C=[C]2[C]([NH]1)[CH]=[CH][CH]=[CH]2 |
| Gibbs energy | -1249.882758 |
| Thermal correction to Energy | 0.554339 |
| Thermal correction to Enthalpy | 0.555283 |
| Thermal correction to Gibbs energy | 0.469925 |
