| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CS(=O)(=O)C1=NN2C(=[NH2+])/C(=C\c3ccc(c(c3)Cl)OCc4ccccc4F)/C(=O)N=C2S1 |
| Molar mass | 493.02073 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 7.4613 |
| Number of basis functions | 522 |
| Zero Point Vibrational Energy | 0.359034 |
| InChI | InChI=1/C20H15ClFN4O4S2/c1-32(28,29)20-25-26-17(23)13(18(27)24-19(26)31-20)8-11-6-7-16(14(21)9-11)30-10-12-4-2-3-5-15(12)22/h2-9H,10,23H2,1H3 |
| Number of occupied orbitals | 126 |
| Energy at 0K | -2636.567429 |
| Input SMILES | O=C1N=C2SC(=NN2C(=[NH2+])/C/1=C\c1ccc(c(c1)Cl)OCc1ccccc1F)S(=O)(=O)C |
| Number of orbitals | 522 |
| Number of virtual orbitals | 396 |
| Standard InChI | InChI=1S/C20H15ClFN4O4S2/c1-32(28,29)20-25-26-17(23)13(18(27)24-19(26)31-20)8-11-6-7-16(14(21)9-11)30-10-12-4-2-3-5-15(12)22/h2-9H,10,23H2,1H3 |
| Total Energy | -2636.540617 |
| Entropy | 3.034681D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2636.539673 |
| Standard InChI Key | InChIKey=YTPFWLCGYMMPTC-UHFFFAOYSA-N |
| Final Isomeric SMILES | C[S](=O)(=O)C1=NN2[C](N)[C]([CH][C]3[CH][CH][C](OC[C]4[CH][CH][CH][CH][C]4F)[C](Cl)[CH]3)C(=O)N=C2S1 |
| SMILES | O=C1N=C2SC(=NN2[C]([C]1[CH][C]1[CH][CH][C]([C]([CH]1)Cl)OC[C]1[CH][CH][CH][CH][C]1F)[NH2])S(=O)(=O)C |
| Gibbs energy | -2636.630152 |
| Thermal correction to Energy | 0.385846 |
| Thermal correction to Enthalpy | 0.38679 |
| Thermal correction to Gibbs energy | 0.296311 |
