| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc(c(c1)[C@H](CCNC(=[NH2+])NCCCc2c[nH]cn2)c3ccccn3)Cl |
| Molar mass | 397.19075 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.77536 |
| Number of basis functions | 476 |
| Zero Point Vibrational Energy | 0.48754 |
| InChI | InChI=1/C21H26ClN6/c22-19-8-2-1-7-17(19)18(20-9-3-4-11-25-20)10-13-27-21(23)26-12-5-6-16-14-24-15-28-16/h1-4,7-9,11,14-15,18,26-27H,5-6,10,12-13,23H2,(H,24,28)/t18-/m0/s1/f/h24H |
| Number of occupied orbitals | 105 |
| Energy at 0K | -1595.898733 |
| Input SMILES | [NH2+]=C(NCCCc1c[nH]cn1)NCC[C@@H](c1ccccc1Cl)c1ccccn1 |
| Number of orbitals | 476 |
| Number of virtual orbitals | 371 |
| Standard InChI | InChI=1S/C21H26ClN6/c22-19-8-2-1-7-17(19)18(20-9-3-4-11-25-20)10-13-27-21(23)26-12-5-6-16-14-24-15-28-16/h1-4,7-9,11,14-15,18,26-27H,5-6,10,12-13,23H2,(H,24,28)/t18-/m0/s1 |
| Total Energy | -1595.87306 |
| Entropy | 2.986047D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1595.872115 |
| Standard InChI Key | InChIKey=GYGRRJWDFWYUHO-SFHVURJKSA-N |
| Final Isomeric SMILES | N[C](NCCCC1=CN[CH][N]1)NCC[C@H]([C]2[CH][CH][CH][CH][N]2)[C]3[CH][CH][CH][CH][C]3Cl |
| SMILES | [NH2][C]([NH]CC[C@@H]([C]1[CH][CH][CH][CH][C]1Cl)[C]1[CH][CH][CH][CH][N]1)[NH]CCC[C]1=C[NH][CH][N]1 |
| Gibbs energy | -1595.961144 |
| Thermal correction to Energy | 0.513214 |
| Thermal correction to Enthalpy | 0.514158 |
| Thermal correction to Gibbs energy | 0.425129 |
