| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1cc(nc(n1)C)NS(=O)(=O)c2ccc(cc2)NC(=O)CNS(=O)(=O)c3ccccc3 |
| Molar mass | 475.09841 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.66107 |
| Number of basis functions | 530 |
| Zero Point Vibrational Energy | 0.435665 |
| InChI | InChI=1/C20H21N5O5S2/c1-14-12-19(23-15(2)22-14)25-32(29,30)18-10-8-16(9-11-18)24-20(26)13-21-31(27,28)17-6-4-3-5-7-17/h3-12,21H,13H2,1-2H3,(H,24,26)(H,22,23,25)/f/h24-25H |
| Number of occupied orbitals | 124 |
| Energy at 0K | -2210.635906 |
| Input SMILES | O=C(Nc1ccc(cc1)S(=O)(=O)Nc1cc(C)nc(n1)C)CNS(=O)(=O)c1ccccc1 |
| Number of orbitals | 530 |
| Number of virtual orbitals | 406 |
| Standard InChI | InChI=1S/C20H21N5O5S2/c1-14-12-19(23-15(2)22-14)25-32(29,30)18-10-8-16(9-11-18)24-20(26)13-21-31(27,28)17-6-4-3-5-7-17/h3-12,21H,13H2,1-2H3,(H,24,26)(H,22,23,25) |
| Total Energy | -2210.607422 |
| Entropy | 3.217139D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2210.606478 |
| Standard InChI Key | InChIKey=MZWHBEBVWHXZDU-UHFFFAOYSA-N |
| Final Isomeric SMILES | C[C]1[CH][C]([N][C](C)[N]1)N[S](=O)(=O)[C]2[CH][CH][C]([CH][CH]2)NC(=O)CN[S](=O)(=O)[C]3[CH][CH][CH][CH][CH]3 |
| SMILES | O=C(N[C]1[CH][CH][C]([CH][CH]1)S(=O)(=O)N[C]1[CH][C]([N][C]([N]1)C)C)CNS(=O)(=O)[C]1[CH][CH][CH][CH][CH]1 |
| Gibbs energy | -2210.702397 |
| Thermal correction to Energy | 0.464149 |
| Thermal correction to Enthalpy | 0.465093 |
| Thermal correction to Gibbs energy | 0.369174 |
