| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc(cc1)Cn2c(nnn2)[C@@H](c3cccs3)N4CCc5ccccc5C4 |
| Molar mass | 387.15177 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.71468 |
| Number of basis functions | 466 |
| Zero Point Vibrational Energy | 0.426207 |
| InChI | InChI=1/C22H21N5S/c1-2-7-17(8-3-1)15-27-22(23-24-25-27)21(20-11-6-14-28-20)26-13-12-18-9-4-5-10-19(18)16-26/h1-11,14,21H,12-13,15-16H2/t21-/m1/s1 |
| Number of occupied orbitals | 102 |
| Energy at 0K | -1514.582061 |
| Input SMILES | c1ccc(cc1)Cn1nnnc1[C@H](N1CCc2c(C1)cccc2)c1cccs1 |
| Number of orbitals | 466 |
| Number of virtual orbitals | 364 |
| Standard InChI | InChI=1S/C22H21N5S/c1-2-7-17(8-3-1)15-27-22(23-24-25-27)21(20-11-6-14-28-20)26-13-12-18-9-4-5-10-19(18)16-26/h1-11,14,21H,12-13,15-16H2/t21-/m1/s1 |
| Total Energy | -1514.560733 |
| Entropy | 2.591078D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1514.559789 |
| Standard InChI Key | InChIKey=HTRNONFEQGZFHW-OAQYLSRUSA-N |
| Final Isomeric SMILES | [CH]1[CH][CH][C]([CH][CH]1)CN2[N][N][N][C]2[C@H](N3CC[C]4[CH][CH][CH][CH][C]4C3)c5sccc5 |
| SMILES | [CH]1[CH][CH][C]([CH][CH]1)C[N]1[N][N][N][C]1[C@H](N1CC[C]2[C]([CH][CH][CH][CH]2)C1)[C]1=[CH][CH]=[CH][S]1 |
| Gibbs energy | -1514.637042 |
| Thermal correction to Energy | 0.447534 |
| Thermal correction to Enthalpy | 0.448479 |
| Thermal correction to Gibbs energy | 0.371226 |
