| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1nc(cs1)c2ccc(s2)CCNC(=O)c3cc(ccc3OC)S(=O)(=O)N |
| Molar mass | 437.05377 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.40691 |
| Number of basis functions | 470 |
| Zero Point Vibrational Energy | 0.383657 |
| InChI | InChI=1/C18H19N3O4S3/c1-11-21-15(10-26-11)17-6-3-12(27-17)7-8-20-18(22)14-9-13(28(19,23)24)4-5-16(14)25-2/h3-6,9-10H,7-8H2,1-2H3,(H,20,22)(H2,19,23,24)/f/h20H,19H2 |
| Number of occupied orbitals | 114 |
| Energy at 0K | -2347.558483 |
| Input SMILES | COc1ccc(cc1C(=O)NCCc1ccc(s1)c1csc(n1)C)S(=O)(=O)N |
| Number of orbitals | 470 |
| Number of virtual orbitals | 356 |
| Standard InChI | InChI=1S/C18H19N3O4S3/c1-11-21-15(10-26-11)17-6-3-12(27-17)7-8-20-18(22)14-9-13(28(19,23)24)4-5-16(14)25-2/h3-6,9-10H,7-8H2,1-2H3,(H,20,22)(H2,19,23,24) |
| Total Energy | -2347.531916 |
| Entropy | 3.061278D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2347.530972 |
| Standard InChI Key | InChIKey=RCWRAOFPWLZZJV-UHFFFAOYSA-N |
| Final Isomeric SMILES | CO[C]1[CH][CH][C]([CH][C]1C(=O)NCCc2sc(cc2)c3csc(C)n3)[S](N)(=O)=O |
| SMILES | CO[C]1[CH][CH][C]([CH][C]1C(=O)NCCC1=[CH][CH]=C(S1)[C]1=CS[C](=[N]1)C)S(=O)(=O)N |
| Gibbs energy | -2347.622244 |
| Thermal correction to Energy | 0.410224 |
| Thermal correction to Enthalpy | 0.411168 |
| Thermal correction to Gibbs energy | 0.319895 |
