| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1cc(nc(n1)N/C(=N/C(=S)NCc2ccco2)/NCc3ccccc3Cl)C |
| Molar mass | 428.11861 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.09154 |
| Number of basis functions | 485 |
| Zero Point Vibrational Energy | 0.423222 |
| InChI | InChI=1/C20H22ClN6OS/c1-13-10-14(2)25-19(24-13)26-18(22-11-15-6-3-4-8-17(15)21)27-20(29)23-12-16-7-5-9-28-16/h3-10H,11-12H2,1-2H3,(H4,22,23,24,25,26,27,29)/f/h22-23,26,29H |
| Number of occupied orbitals | 112 |
| Energy at 0K | -2027.733427 |
| Input SMILES | S=C(/N=C(/Nc1nc(C)cc(n1)C)\NCc1ccccc1Cl)NCc1ccco1 |
| Number of orbitals | 485 |
| Number of virtual orbitals | 373 |
| Standard InChI | InChI=1S/C20H22ClN6OS/c1-13-10-14(2)25-19(24-13)26-18(22-11-15-6-3-4-8-17(15)21)27-20(29)23-12-16-7-5-9-28-16/h3-10H,11-12H2,1-2H3,(H4,22,23,24,25,26,27,29) |
| Total Energy | -2027.707257 |
| Entropy | 3.047828D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2027.706313 |
| Standard InChI Key | InChIKey=IEFDWHBLGHYWJI-UHFFFAOYSA-N |
| Final Isomeric SMILES | C[C]1[CH][C](C)[N][C]([N]1)N[C]([N][C](S)NCc2occc2)NC[C]3[CH][CH][CH][CH][C]3Cl |
| SMILES | S[C]([N][C]([NH]C[C]1[CH][CH][CH][CH][C]1Cl)N[C]1[N][C]([CH][C]([N]1)C)C)[NH]CC1=[CH][CH]=CO1 |
| Gibbs energy | -2027.797184 |
| Thermal correction to Energy | 0.449392 |
| Thermal correction to Enthalpy | 0.450336 |
| Thermal correction to Gibbs energy | 0.359465 |
