| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCOC(=O)c1ccc(cc1)NC(=O)C[C@H]2C(=O)N/C(=N\N=C\3/c4ccccc4NC3=O)/S2 |
| Molar mass | 465.11069 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.76391 |
| Number of basis functions | 537 |
| Zero Point Vibrational Energy | 0.424523 |
| InChI | InChI=1/C22H19N5O5S/c1-2-32-21(31)12-7-9-13(10-8-12)23-17(28)11-16-19(29)25-22(33-16)27-26-18-14-5-3-4-6-15(14)24-20(18)30/h3-10,16H,2,11H2,1H3,(H,23,28)(H,24,26,30)(H,25,27,29)/t16-/m0/s1/f/h23-25H/b26-18+,27-22+ |
| Number of occupied orbitals | 121 |
| Energy at 0K | -1887.876509 |
| Input SMILES | CCOC(=O)c1ccc(cc1)NC(=O)C[C@@H]1S/C(=N/N=C\2/C(=O)Nc3c2cccc3)/NC1=O |
| Number of orbitals | 537 |
| Number of virtual orbitals | 416 |
| Standard InChI | InChI=1S/C22H19N5O5S/c1-2-32-21(31)12-7-9-13(10-8-12)23-17(28)11-16-19(29)25-22(33-16)27-26-18-14-5-3-4-6-15(14)24-20(18)30/h3-10,16H,2,11H2,1H3,(H,23,28)(H,24,26,30)(H,25,27,29)/t16-/m0/s1 |
| Total Energy | -1887.84879 |
| Entropy | 3.139728D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1887.847845 |
| Standard InChI Key | InChIKey=BYHLJEMXSMKTBQ-INIZCTEOSA-N |
| Final Isomeric SMILES | CCOC(=O)[C]1[CH][CH][C]([CH][CH]1)NC(=O)C[C@@H]2S\C(NC2=O)=N\N=C\3[C]4[CH][CH][CH][CH][C]4NC3=O |
| SMILES | CCOC(=O)[C]1[CH][CH][C]([CH][CH]1)NC(=O)C[C@@H]1S/C(=N/N=C\2/C(=O)N[C]3[C]2[CH][CH][CH][CH]3)/NC1=O |
| Gibbs energy | -1887.941456 |
| Thermal correction to Energy | 0.452243 |
| Thermal correction to Enthalpy | 0.453187 |
| Thermal correction to Gibbs energy | 0.359576 |
