| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc(c(c1)N2CC[NH+](CC2)[C@@H](c3ccc(cc3)Cl)c4nnnn4Cc5cccs5)F |
| Molar mass | 469.13775 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.12039 |
| Number of basis functions | 534 |
| Zero Point Vibrational Energy | 0.473265 |
| InChI | InChI=1/C23H23ClFN6S/c24-18-9-7-17(8-10-18)22(23-26-27-28-31(23)16-19-4-3-15-32-19)30-13-11-29(12-14-30)21-6-2-1-5-20(21)25/h1-10,15,22,30H,11-14,16H2/t22-/m0/s1 |
| Number of occupied orbitals | 122 |
| Energy at 0K | -2166.725582 |
| Input SMILES | Clc1ccc(cc1)[C@@H](c1nnnn1Cc1cccs1)[NH+]1CCN(CC1)c1ccccc1F |
| Number of orbitals | 534 |
| Number of virtual orbitals | 412 |
| Standard InChI | InChI=1S/C23H23ClFN6S/c24-18-9-7-17(8-10-18)22(23-26-27-28-31(23)16-19-4-3-15-32-19)30-13-11-29(12-14-30)21-6-2-1-5-20(21)25/h1-10,15,22,30H,11-14,16H2/t22-/m0/s1 |
| Total Energy | -2166.700212 |
| Entropy | 2.909676D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2166.699268 |
| Standard InChI Key | InChIKey=GPKZSMQLRLBNKU-QFIPXVFZSA-N |
| Final Isomeric SMILES | F[C]1[CH][CH][CH][CH][C]1N2CC[NH](CC2)[C@@H]([C]3[CH][CH][C](Cl)[CH][CH]3)[C]4[N][N][N]N4Cc5sccc5 |
| SMILES | Cl[C]1[CH][CH][C]([CH][CH]1)[C@@H]([C]1[N][N][N][N]1CC1=[CH][CH]=[CH]S1)[NH]1CC[N@](CC1)[C]1[CH][CH][CH][CH][C]1F |
| Gibbs energy | -2166.78602 |
| Thermal correction to Energy | 0.498634 |
| Thermal correction to Enthalpy | 0.499578 |
| Thermal correction to Gibbs energy | 0.412826 |
