| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | COc1ccc(cc1)/C=N/Nc2nnc(n2N)SCC(=O)Nc3cccc(c3)Cl |
| Molar mass | 431.09312 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.72256 |
| Number of basis functions | 479 |
| Zero Point Vibrational Energy | 0.385319 |
| InChI | InChI=1/C18H18ClN7O2S/c1-28-15-7-5-12(6-8-15)10-21-23-17-24-25-18(26(17)20)29-11-16(27)22-14-4-2-3-13(19)9-14/h2-10H,11,20H2,1H3,(H,22,27)(H,23,24)/b21-10+/f/h22-23H |
| Number of occupied orbitals | 112 |
| Energy at 0K | -2079.487768 |
| Input SMILES | COc1ccc(cc1)/C=N/Nc1nnc(n1N)SCC(=O)Nc1cccc(c1)Cl |
| Number of orbitals | 479 |
| Number of virtual orbitals | 367 |
| Standard InChI | InChI=1S/C18H18ClN7O2S/c1-28-15-7-5-12(6-8-15)10-21-23-17-24-25-18(26(17)20)29-11-16(27)22-14-4-2-3-13(19)9-14/h2-10H,11,20H2,1H3,(H,22,27)(H,23,24)/b21-10+ |
| Total Energy | -2079.461882 |
| Entropy | 3.019554D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2079.460937 |
| Standard InChI Key | InChIKey=DUQCOSCPYZACBG-UFFVCSGVSA-N |
| Final Isomeric SMILES | CO[C]1[CH][CH][C]([CH][CH]1)\C=N\NC2=N[N][C](SCC(=O)N[C]3[CH][CH][CH][C](Cl)[CH]3)N2N |
| SMILES | CO[C]1[CH][CH][C]([CH][CH]1)/C=N/NC1=[N][N][C](N1N)SCC(=O)N[C]1[CH][CH][CH][C]([CH]1)Cl |
| Gibbs energy | -2079.550965 |
| Thermal correction to Energy | 0.411206 |
| Thermal correction to Enthalpy | 0.41215 |
| Thermal correction to Gibbs energy | 0.322123 |
