| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCC[NH+]1CCc2c(sc(c2C(=O)OC)NC(=O)[C@@H]3CCCCN3S(=O)(=O)c4cccs4)C1 |
| Molar mass | 512.13476 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.3261 |
| Number of basis functions | 567 |
| Zero Point Vibrational Energy | 0.557865 |
| InChI | InChI=1/C22H30N3O5S3/c1-3-10-24-12-9-15-17(14-24)32-21(19(15)22(27)30-2)23-20(26)16-7-4-5-11-25(16)33(28,29)18-8-6-13-31-18/h6,8,13,16,24H,3-5,7,9-12,14H2,1-2H3,(H,23,26)/t16-/m0/s1/f/h23H |
| Number of occupied orbitals | 135 |
| Energy at 0K | -2579.945347 |
| Input SMILES | CCC[NH+]1CCc2c(C1)sc(c2C(=O)OC)NC(=O)[C@@H]1CCCCN1S(=O)(=O)c1cccs1 |
| Number of orbitals | 567 |
| Number of virtual orbitals | 432 |
| Standard InChI | InChI=1S/C22H30N3O5S3/c1-3-10-24-12-9-15-17(14-24)32-21(19(15)22(27)30-2)23-20(26)16-7-4-5-11-25(16)33(28,29)18-8-6-13-31-18/h6,8,13,16,24H,3-5,7,9-12,14H2,1-2H3,(H,23,26)/t16-/m0/s1 |
| Total Energy | -2579.914684 |
| Entropy | 3.256851D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2579.91374 |
| Standard InChI Key | InChIKey=RIFXASFCWSISGQ-INIZCTEOSA-N |
| Final Isomeric SMILES | CCC[NH]1CCC2=C(C1)S[C](NC(=O)[C@@H]3CCCCN3[S]([O])(=O)c4sccc4)[C]2C(=O)OC |
| SMILES | CCC[NH]1CC[C]2=C(C1)S[C]([C]2C(=O)OC)NC(=O)[C@@H]1CCCCN1[S@]([O])(=O)C1=[CH][CH]=[CH]S1 |
| Gibbs energy | -2580.010843 |
| Thermal correction to Energy | 0.588527 |
| Thermal correction to Enthalpy | 0.589472 |
| Thermal correction to Gibbs energy | 0.492369 |
