| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC[NH+]1CCc2c(sc(c2CNC(=O)Nc3cccc(c3)Cl)n4cccc4)C1 |
| Molar mass | 415.13594 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.52909 |
| Number of basis functions | 476 |
| Zero Point Vibrational Energy | 0.460474 |
| InChI | InChI=1/C21H24ClN4OS/c1-2-25-11-8-17-18(20(28-19(17)14-25)26-9-3-4-10-26)13-23-21(27)24-16-7-5-6-15(22)12-16/h3-7,9-10,12,25H,2,8,11,13-14H2,1H3,(H2,23,24,27)/f/h23-24H |
| Number of occupied orbitals | 109 |
| Energy at 0K | -1958.20004 |
| Input SMILES | CC[NH+]1CCc2c(C1)sc(c2CNC(=O)Nc1cccc(c1)Cl)n1cccc1 |
| Number of orbitals | 476 |
| Number of virtual orbitals | 367 |
| Standard InChI | InChI=1S/C21H24ClN4OS/c1-2-25-11-8-17-18(20(28-19(17)14-25)26-9-3-4-10-26)13-23-21(27)24-16-7-5-6-15(22)12-16/h3-7,9-10,12,25H,2,8,11,13-14H2,1H3,(H2,23,24,27) |
| Total Energy | -1958.175312 |
| Entropy | 2.861144D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1958.174368 |
| Standard InChI Key | InChIKey=NANQFPICAYXQKO-UHFFFAOYSA-N |
| Final Isomeric SMILES | CC[NH]1CCc2c(C1)sc(n3cccc3)c2CNC(=O)N[C]4[CH][CH][CH][C](Cl)[CH]4 |
| SMILES | CC[NH]1CC[C]2=C(C1)SC(=[C]2CNC(=O)N[C]1[CH][CH][CH][C]([CH]1)Cl)N1C=[CH][CH]=C1 |
| Gibbs energy | -1958.259673 |
| Thermal correction to Energy | 0.485202 |
| Thermal correction to Enthalpy | 0.486146 |
| Thermal correction to Gibbs energy | 0.400841 |
