| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC[C@H](C)c1ccccc1NC(=O)[C@H](C)Sc2nnc(n2CC(=O)[O-])c3ccc(cc3)Cl |
| Molar mass | 471.12577 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.79685 |
| Number of basis functions | 536 |
| Zero Point Vibrational Energy | 0.475392 |
| InChI | InChI=1/C23H24ClN4O3S/c1-4-14(2)18-7-5-6-8-19(18)25-22(31)15(3)32-23-27-26-21(28(23)13-20(29)30)16-9-11-17(24)12-10-16/h5-12,14-15H,4,13H2,1-3H3,(H,25,31)/t14-,15-/m0/s1/f/h25H |
| Number of occupied orbitals | 124 |
| Energy at 0K | -2183.938918 |
| Input SMILES | CC[C@@H](c1ccccc1NC(=O)[C@@H](Sc1nnc(n1CC(=O)[O-])c1ccc(cc1)Cl)C)C |
| Number of orbitals | 536 |
| Number of virtual orbitals | 412 |
| Standard InChI | InChI=1S/C23H24ClN4O3S/c1-4-14(2)18-7-5-6-8-19(18)25-22(31)15(3)32-23-27-26-21(28(23)13-20(29)30)16-9-11-17(24)12-10-16/h5-12,14-15H,4,13H2,1-3H3,(H,25,31)/t14-,15-/m0/s1 |
| Total Energy | -2183.910235 |
| Entropy | 3.097132D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2183.909291 |
| Standard InChI Key | InChIKey=QLCYUOMXOSHPBW-GJZGRUSLSA-N |
| Final Isomeric SMILES | CC[C@H](C)[C]1[CH][CH][CH][CH][C]1NC(=O)[C@H](C)S[C]2[N][N][C]([C]3[CH][CH][C](Cl)[CH][CH]3)N2CC([O])=O |
| SMILES | CC[C@@H]([C]1[CH][CH][CH][CH][C]1NC(=O)[C@@H](S[C]1[N][N][C]([N]1C[C]([O])=O)[C]1[CH][CH][C]([CH][CH]1)Cl)C)C |
| Gibbs energy | -2184.001632 |
| Thermal correction to Energy | 0.504074 |
| Thermal correction to Enthalpy | 0.505018 |
| Thermal correction to Gibbs energy | 0.412678 |
