| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc2=[NH+]CC(=c2c1)C[C@H](C(=O)Nc3cccc(c3)S(=O)(=O)N)NC(=O)c4cccs4 |
| Molar mass | 469.10042 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 7.9824 |
| Number of basis functions | 530 |
| Zero Point Vibrational Energy | 0.441276 |
| InChI | InChI=1/C22H21N4O4S2/c23-32(29,30)16-6-3-5-15(12-16)25-21(27)19(26-22(28)20-9-4-10-31-20)11-14-13-24-18-8-2-1-7-17(14)18/h1-10,12,19,24H,11,13H2,(H,25,27)(H,26,28)(H2,23,29,30)/t19-/m1/s1/f/h25-26H,23H2 |
| Number of occupied orbitals | 122 |
| Energy at 0K | -2156.891683 |
| Input SMILES | O=C([C@@H](CC1=c2ccccc2=[NH+]C1)NC(=O)c1cccs1)Nc1cccc(c1)S(=O)(=O)N |
| Number of orbitals | 530 |
| Number of virtual orbitals | 408 |
| Standard InChI | InChI=1S/C22H21N4O4S2/c23-32(29,30)16-6-3-5-15(12-16)25-21(27)19(26-22(28)20-9-4-10-31-20)11-14-13-24-18-8-2-1-7-17(14)18/h1-10,12,19,24H,11,13H2,(H,25,27)(H,26,28)(H2,23,29,30)/t19-/m1/s1 |
| Total Energy | -2156.864348 |
| Entropy | 3.135905D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2156.863404 |
| Standard InChI Key | InChIKey=PRWFGUMRLXNSAY-LJQANCHMSA-N |
| Final Isomeric SMILES | N[S](=O)(=O)[C]1[CH][CH][CH][C]([CH]1)NC(=O)[C@@H](CC2=C3C=CC=C[C]3NC2)NC(=O)c4sccc4 |
| SMILES | O=C([C@@H](CC1=[C]2[CH]=[CH][CH]=[CH][C]2[NH]C1)NC(=O)C1=[CH][CH]=[CH]S1)N[C]1[CH][CH][CH][C]([CH]1)S(=O)(=O)N |
| Gibbs energy | -2156.956901 |
| Thermal correction to Energy | 0.468612 |
| Thermal correction to Enthalpy | 0.469556 |
| Thermal correction to Gibbs energy | 0.376059 |
