| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@H](C(=O)Nc1ccc(cc1)NC(=O)C)OC(=O)CNC(=O)c2c(c3ccccc3s2)Cl |
| Molar mass | 473.08122 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.92908 |
| Number of basis functions | 528 |
| Zero Point Vibrational Energy | 0.42518 |
| InChI | InChI=1/C22H20ClN3O5S/c1-12(21(29)26-15-9-7-14(8-10-15)25-13(2)27)31-18(28)11-24-22(30)20-19(23)16-5-3-4-6-17(16)32-20/h3-10,12H,11H2,1-2H3,(H,24,30)(H,25,27)(H,26,29)/t12-/m1/s1/f/h24-26H |
| Number of occupied orbitals | 123 |
| Energy at 0K | -2239.060526 |
| Input SMILES | CC(=O)Nc1ccc(cc1)NC(=O)[C@H](OC(=O)CNC(=O)c1sc2c(c1Cl)cccc2)C |
| Number of orbitals | 528 |
| Number of virtual orbitals | 405 |
| Standard InChI | InChI=1S/C22H20ClN3O5S/c1-12(21(29)26-15-9-7-14(8-10-15)25-13(2)27)31-18(28)11-24-22(30)20-19(23)16-5-3-4-6-17(16)32-20/h3-10,12H,11H2,1-2H3,(H,24,30)(H,25,27)(H,26,29)/t12-/m1/s1 |
| Total Energy | -2239.031349 |
| Entropy | 3.323763D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2239.030404 |
| Standard InChI Key | InChIKey=WBFLGXSZHMTNJY-GFCCVEGCSA-N |
| Final Isomeric SMILES | C[C@@H](OC(=O)CNC(=O)C1=C(Cl)[C]2[CH][CH][CH][CH][C]2S1)C(=O)N[C]3[CH][CH][C]([CH][CH]3)NC(C)=O |
| SMILES | O=C(O[C@@H](C(=O)N[C]1[CH][CH][C]([CH][CH]1)NC(=O)C)C)CNC(=O)C1=[C]([C]2[C]([CH][CH][CH][CH]2)S1)Cl |
| Gibbs energy | -2239.129502 |
| Thermal correction to Energy | 0.454357 |
| Thermal correction to Enthalpy | 0.455301 |
| Thermal correction to Gibbs energy | 0.356204 |
