| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@H](c1nc(nc(n1)Nc2ccccc2)N)[NH+]3CCN(CC3)S(=O)(=O)c4ccccc4Cl |
| Molar mass | 474.1479 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.89726 |
| Number of basis functions | 538 |
| Zero Point Vibrational Energy | 0.498073 |
| InChI | InChI=1/C21H25ClN7O2S/c1-15(19-25-20(23)27-21(26-19)24-16-7-3-2-4-8-16)28-11-13-29(14-12-28)32(30,31)18-10-6-5-9-17(18)22/h2-10,15,28H,11-14H2,1H3,(H3,23,24,25,26,27)/t15-/m1/s1/f/h24H,23H2 |
| Number of occupied orbitals | 124 |
| Energy at 0K | -2196.933566 |
| Input SMILES | Nc1nc(Nc2ccccc2)nc(n1)[C@H]([NH+]1CCN(CC1)S(=O)(=O)c1ccccc1Cl)C |
| Number of orbitals | 538 |
| Number of virtual orbitals | 414 |
| Standard InChI | InChI=1S/C21H25ClN7O2S/c1-15(19-25-20(23)27-21(26-19)24-16-7-3-2-4-8-16)28-11-13-29(14-12-28)32(30,31)18-10-6-5-9-17(18)22/h2-10,15,28H,11-14H2,1H3,(H3,23,24,25,26,27)/t15-/m1/s1 |
| Total Energy | -2196.906999 |
| Entropy | 2.977931D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2196.906055 |
| Standard InChI Key | InChIKey=FEWRLNAZMPTORF-OAHLLOKOSA-N |
| Final Isomeric SMILES | C[C@H]([C]1[N][C](N)[N][C]([N]1)N[C]2[CH][CH][CH][CH][CH]2)[NH]3CCN(CC3)[S]([O])(=O)[C]4[CH][CH][CH][CH][C]4Cl |
| SMILES | [NH2][C]1[N][C]([NH][C]2[CH][CH][CH][CH][CH]2)[N][C]([N]1)[C@H]([NH]1CCN(CC1)[S@@]([O])(=O)[C]1[CH][CH][CH][CH][C]1Cl)C |
| Gibbs energy | -2196.994842 |
| Thermal correction to Energy | 0.52464 |
| Thermal correction to Enthalpy | 0.525584 |
| Thermal correction to Gibbs energy | 0.436797 |
