| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1cc(cc(c1)Cl)N2C(=O)/C(=C/c3ccc(o3)S[C@H]4N[C@@H]5C=CC=CC5=N4)/C(=NC2=S)[O-] |
| Molar mass | 481.01959 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 8.73751 |
| Number of basis functions | 520 |
| Zero Point Vibrational Energy | 0.351284 |
| InChI | InChI=1/C22H15ClN4O3S2/c23-12-4-3-5-13(10-12)27-20(29)15(19(28)26-22(27)31)11-14-8-9-18(30-14)32-21-24-16-6-1-2-7-17(16)25-21/h1-11,16,21,24H,(H,26,28,31)/b15-11+/t16-,21+/m1/s1/f/h31H |
| Number of occupied orbitals | 124 |
| Energy at 0K | -2537.772246 |
| Input SMILES | Clc1cccc(c1)N1C(=S)N=C(/C(=C\c2ccc(o2)S[C@H]2N[C@H]3C(=N2)C=CC=C3)/C1=O)[O-] |
| Number of orbitals | 520 |
| Number of virtual orbitals | 396 |
| Standard InChI | InChI=1S/C22H15ClN4O3S2/c23-12-4-3-5-13(10-12)27-20(29)15(19(28)26-22(27)31)11-14-8-9-18(30-14)32-21-24-16-6-1-2-7-17(16)25-21/h1-11,16,21,24H,(H,26,28,31)/b15-11+/t16-,21+/m1/s1 |
| Total Energy | -2537.747424 |
| Entropy | 2.839443D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2537.74648 |
| Standard InChI Key | InChIKey=PZQNHEXJJOMMMZ-ISJZJFHWSA-N |
| Final Isomeric SMILES | S[C]1[N]C(=O)\C(=C/c2oc(S[C@H]3N[C@@H]4C=CC=CC4=N3)cc2)C(=O)N1[C]5[CH][CH][CH][C](Cl)[CH]5 |
| SMILES | Cl[C]1[CH][CH][CH][C]([CH]1)N1[C](S)[N][C](=O)/C(=C\C2=[CH][CH]=C(O2)S[C@H]2N[C@H]3C(=N2)C=CC=C3)/C1=O |
| Gibbs energy | -2537.831138 |
| Thermal correction to Energy | 0.376106 |
| Thermal correction to Enthalpy | 0.37705 |
| Thermal correction to Gibbs energy | 0.292392 |
