| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1cc(cc2c1nc(s2)NC(=O)c3ccccc3)[N-]S(=O)(=O)c4cc(ccc4OC)Cl |
| Molar mass | 486.0349 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 7.72715 |
| Number of basis functions | 526 |
| Zero Point Vibrational Energy | 0.383583 |
| InChI | InChI=1/C22H17ClN3O4S2/c1-13-10-16(26-32(28,29)19-11-15(23)8-9-17(19)30-2)12-18-20(13)24-22(31-18)25-21(27)14-6-4-3-5-7-14/h3-12H,1-2H3,(H,24,25,27)/f/h25H |
| Number of occupied orbitals | 126 |
| Energy at 0K | -2559.893329 |
| Input SMILES | COc1ccc(cc1S(=O)(=O)[N-]c1cc(C)c2c(c1)sc(n2)NC(=O)c1ccccc1)Cl |
| Number of orbitals | 526 |
| Number of virtual orbitals | 400 |
| Standard InChI | InChI=1S/C22H17ClN3O4S2/c1-13-10-16(26-32(28,29)19-11-15(23)8-9-17(19)30-2)12-18-20(13)24-22(31-18)25-21(27)14-6-4-3-5-7-14/h3-12H,1-2H3,(H,24,25,27) |
| Total Energy | -2559.866253 |
| Entropy | 3.062988D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2559.865308 |
| Standard InChI Key | InChIKey=RSWCELKOYALEPC-UHFFFAOYSA-N |
| Final Isomeric SMILES | CO[C]1[CH][CH][C](Cl)[CH][C]1[S]([O])([O])[N][C]2[CH][C](C)[C]3N=C(NC(=O)[C]4[CH][CH][CH][CH][CH]4)S[C]3[CH]2 |
| SMILES | CO[C]1[CH][CH][C]([CH][C]1[S]([N][C]1[CH][C]2[C]([C]([CH]1)C)N=C(S2)NC(=O)[C]1[CH][CH][CH][CH][CH]1)([O])[O])Cl |
| Gibbs energy | -2559.956631 |
| Thermal correction to Energy | 0.410659 |
| Thermal correction to Enthalpy | 0.411603 |
| Thermal correction to Gibbs energy | 0.320281 |
