| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1cc(cc(c1)Cl)C(=O)NC(=S)NC2=CC(=O)/C(=C/3\Nc4c(cccn4)O3)/C=C2 |
| Molar mass | 424.03969 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.10458 |
| Number of basis functions | 469 |
| Zero Point Vibrational Energy | 0.325866 |
| InChI | InChI=1/C20H13ClN4O3S/c21-12-4-1-3-11(9-12)18(27)25-20(29)23-13-6-7-14(15(26)10-13)19-24-17-16(28-19)5-2-8-22-17/h1-10H,(H,22,24)(H2,23,25,27,29)/f/h23-25H |
| Number of occupied orbitals | 109 |
| Energy at 0K | -2063.99337 |
| Input SMILES | S=C(NC(=O)c1cccc(c1)Cl)NC1=CC(=O)/C(=C\2/Oc3c(N2)nccc3)/C=C1 |
| Number of orbitals | 469 |
| Number of virtual orbitals | 360 |
| Standard InChI | InChI=1S/C20H13ClN4O3S/c21-12-4-1-3-11(9-12)18(27)25-20(29)23-13-6-7-14(15(26)10-13)19-24-17-16(28-19)5-2-8-22-17/h1-10H,(H,22,24)(H2,23,25,27,29) |
| Total Energy | -2063.971124 |
| Entropy | 2.664162D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2063.970179 |
| Standard InChI Key | InChIKey=HWTNMWBXDFWEGN-UHFFFAOYSA-N |
| Final Isomeric SMILES | [O][C]1C=C(NC(=S)NC(=O)[C]2[CH][CH][CH][C](Cl)[CH]2)C=C[C]1[C]3N[C]4[N][CH][CH][CH][C]4O3 |
| SMILES | S=C(NC(=O)[C]1[CH][CH][CH][C]([CH]1)Cl)N[C]1[CH]=[CH][C]([C]([CH]=1)[O])[C]1[NH][C]2[C]([CH][CH][CH][N]2)O1 |
| Gibbs energy | -2064.049611 |
| Thermal correction to Energy | 0.348113 |
| Thermal correction to Enthalpy | 0.349057 |
| Thermal correction to Gibbs energy | 0.269626 |
