| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccccc1NS(=O)(=O)c2ccc(cc2)NC(=S)Nc3ccc(cc3)OC |
| Molar mass | 427.10244 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.84093 |
| Number of basis functions | 485 |
| Zero Point Vibrational Energy | 0.420697 |
| InChI | InChI=1/C21H22N3O3S2/c1-15-5-3-4-6-20(15)24-29(25,26)19-13-9-17(10-14-19)23-21(28)22-16-7-11-18(27-2)12-8-16/h3-14,22-24,28H,1-2H3 |
| Number of occupied orbitals | 112 |
| Energy at 0K | -1989.919758 |
| Input SMILES | COc1ccc(cc1)NC(=S)Nc1ccc(cc1)S(=O)(=O)Nc1ccccc1C |
| Number of orbitals | 485 |
| Number of virtual orbitals | 373 |
| Standard InChI | InChI=1S/C21H22N3O3S2/c1-15-5-3-4-6-20(15)24-29(25,26)19-13-9-17(10-14-19)23-21(28)22-16-7-11-18(27-2)12-8-16/h3-14,22-24,28H,1-2H3 |
| Total Energy | -1989.894205 |
| Entropy | 2.940533D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1989.893261 |
| Standard InChI Key | InChIKey=DDGVIJMILLVNOT-UHFFFAOYSA-N |
| Final Isomeric SMILES | CO[C]1[CH][CH][C]([CH][CH]1)N[C](S)N[C]2[CH][CH][C]([CH][CH]2)[S](=O)(=O)N[C]3[CH][CH][CH][CH][C]3C |
| SMILES | CO[C]1[CH][CH][C]([CH][CH]1)[NH][C](S)N[C]1[CH][CH][C]([CH][CH]1)S(=O)(=O)N[C]1[CH][CH][CH][CH][C]1C |
| Gibbs energy | -1989.980933 |
| Thermal correction to Energy | 0.446251 |
| Thermal correction to Enthalpy | 0.447195 |
| Thermal correction to Gibbs energy | 0.359522 |
