| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1cc(cc(c1C)NC(=O)C[C@@H](c2cccs2)NC(=O)C)S(=O)(=O)N(C)C |
| Molar mass | 423.12865 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.87985 |
| Number of basis functions | 478 |
| Zero Point Vibrational Energy | 0.459011 |
| InChI | InChI=1/C19H25N3O4S2/c1-12-9-15(28(25,26)22(4)5)10-16(13(12)2)21-19(24)11-17(20-14(3)23)18-7-6-8-27-18/h6-10,17H,11H2,1-5H3,(H,20,23)(H,21,24)/t17-/m0/s1/f/h20-21H |
| Number of occupied orbitals | 112 |
| Energy at 0K | -1991.362 |
| Input SMILES | O=C(C[C@@H](c1cccs1)NC(=O)C)Nc1cc(cc(c1C)C)S(=O)(=O)N(C)C |
| Number of orbitals | 478 |
| Number of virtual orbitals | 366 |
| Standard InChI | InChI=1S/C19H25N3O4S2/c1-12-9-15(28(25,26)22(4)5)10-16(13(12)2)21-19(24)11-17(20-14(3)23)18-7-6-8-27-18/h6-10,17H,11H2,1-5H3,(H,20,23)(H,21,24)/t17-/m0/s1 |
| Total Energy | -1991.333672 |
| Entropy | 3.111756D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1991.332728 |
| Standard InChI Key | InChIKey=MWVNLWHZKVLHKX-KRWDZBQOSA-N |
| Final Isomeric SMILES | C[C]1[CH][C]([CH][C](NC(=O)C[C@H](NC(C)=O)c2sccc2)[C]1C)[S]([O])(=O)N(C)C |
| SMILES | O=C(N[C]1[CH][C]([CH][C]([C]1C)C)[S@@]([O])(=O)N(C)C)C[C@@H](C1=[CH][CH]=CS1)NC(=O)C |
| Gibbs energy | -1991.425505 |
| Thermal correction to Energy | 0.487339 |
| Thermal correction to Enthalpy | 0.488283 |
| Thermal correction to Gibbs energy | 0.395506 |
