| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc(cc1)C[NH+](Cc2ccccc2Cl)[C@@H](c3cccs3)c4nnnn4C5CCCC5 |
| Molar mass | 464.16757 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.24556 |
| Number of basis functions | 542 |
| Zero Point Vibrational Energy | 0.523652 |
| InChI | InChI=1/C25H27ClN5S/c26-22-14-7-4-11-20(22)18-30(17-19-9-2-1-3-10-19)24(23-15-8-16-32-23)25-27-28-29-31(25)21-12-5-6-13-21/h1-4,7-11,14-16,21,24,30H,5-6,12-13,17-18H2/t24-/m0/s1 |
| Number of occupied orbitals | 122 |
| Energy at 0K | -2090.861209 |
| Input SMILES | Clc1ccccc1C[NH+]([C@H](c1nnnn1C1CCCC1)c1cccs1)Cc1ccccc1 |
| Number of orbitals | 542 |
| Number of virtual orbitals | 420 |
| Standard InChI | InChI=1S/C25H27ClN5S/c26-22-14-7-4-11-20(22)18-30(17-19-9-2-1-3-10-19)24(23-15-8-16-32-23)25-27-28-29-31(25)21-12-5-6-13-21/h1-4,7-11,14-16,21,24,30H,5-6,12-13,17-18H2/t24-/m0/s1 |
| Total Energy | -2090.834843 |
| Entropy | 3.023981D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2090.833899 |
| Standard InChI Key | InChIKey=QKVYJXISBYDXSR-DEOSSOPVSA-N |
| Final Isomeric SMILES | Cl[C]1[CH][CH][CH][CH][C]1C[NH](C[C]2[CH][CH][CH][CH][CH]2)[C@H]([C]3[N][N][N]N3C4CCCC4)c5sccc5 |
| SMILES | Cl[C]1[CH][CH][CH][CH][C]1C[NH]([C@H]([C]1[N][N][N][N@@]1C1CCCC1)C1=[CH][CH]=[CH]S1)C[C]1[CH][CH][CH][CH][CH]1 |
| Gibbs energy | -2090.924059 |
| Thermal correction to Energy | 0.550018 |
| Thermal correction to Enthalpy | 0.550962 |
| Thermal correction to Gibbs energy | 0.460802 |
