| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCN1C(=C([C@H](NC1=O)c2ccsc2)C(=O)OCC)CN3CCN(CC3)C(=O)NC(C)C |
| Molar mass | 463.22533 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.82434 |
| Number of basis functions | 550 |
| Zero Point Vibrational Energy | 0.59293 |
| InChI | InChI=1/C22H33N5O4S/c1-5-27-17(13-25-8-10-26(11-9-25)21(29)23-15(3)4)18(20(28)31-6-2)19(24-22(27)30)16-7-12-32-14-16/h7,12,14-15,19H,5-6,8-11,13H2,1-4H3,(H,23,29)(H,24,30)/t19-/m1/s1/f/h23-24H |
| Number of occupied orbitals | 124 |
| Energy at 0K | -1820.966874 |
| Input SMILES | CCOC(=O)C1=C(CN2CCN(CC2)C(=O)NC(C)C)N(CC)C(=O)N[C@@H]1c1ccsc1 |
| Number of orbitals | 550 |
| Number of virtual orbitals | 426 |
| Standard InChI | InChI=1S/C22H33N5O4S/c1-5-27-17(13-25-8-10-26(11-9-25)21(29)23-15(3)4)18(20(28)31-6-2)19(24-22(27)30)16-7-12-32-14-16/h7,12,14-15,19H,5-6,8-11,13H2,1-4H3,(H,23,29)(H,24,30)/t19-/m1/s1 |
| Total Energy | -1820.935837 |
| Entropy | 3.324535D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1820.934893 |
| Standard InChI Key | InChIKey=WXKRULRPCOUCLA-LJQANCHMSA-N |
| Final Isomeric SMILES | CCOC(=O)C1=C(CN2CCN(CC2)C(=O)NC(C)C)N(CC)C(=O)N[C@@H]1c3cscc3 |
| SMILES | CCOC(=O)C1=C(CN2CCN(CC2)C(=O)NC(C)C)N(CC)C(=O)N[C@@H]1[C]1=CS[CH]=[CH]1 |
| Gibbs energy | -1821.034014 |
| Thermal correction to Energy | 0.623967 |
| Thermal correction to Enthalpy | 0.624911 |
| Thermal correction to Gibbs energy | 0.525789 |
