| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc(cc1)C[C@H]2C(=O)N(/C(=C(/C#N)\C(=O)NCc3ccco3)/S2)c4ccccc4 |
| Molar mass | 443.13036 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.1242 |
| Number of basis functions | 526 |
| Zero Point Vibrational Energy | 0.442181 |
| InChI | InChI=1/C25H21N3O3S/c1-17-9-11-18(12-10-17)14-22-24(30)28(19-6-3-2-4-7-19)25(32-22)21(15-26)23(29)27-16-20-8-5-13-31-20/h2-13,22H,14,16H2,1H3,(H,27,29)/b25-21+/t22-/m0/s1/f/h27H |
| Number of occupied orbitals | 116 |
| Energy at 0K | -1743.933774 |
| Input SMILES | N#C/C(=C/1\S[C@H](C(=O)N1c1ccccc1)Cc1ccc(cc1)C)/C(=O)NCc1ccco1 |
| Number of orbitals | 526 |
| Number of virtual orbitals | 410 |
| Standard InChI | InChI=1S/C25H21N3O3S/c1-17-9-11-18(12-10-17)14-22-24(30)28(19-6-3-2-4-7-19)25(32-22)21(15-26)23(29)27-16-20-8-5-13-31-20/h2-13,22H,14,16H2,1H3,(H,27,29)/b25-21+/t22-/m0/s1 |
| Total Energy | -1743.906224 |
| Entropy | 3.176119D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1743.90528 |
| Standard InChI Key | InChIKey=BZKNPUIPWQCLJR-SCIJIFGBSA-N |
| Final Isomeric SMILES | C[C]1[CH][CH][C]([CH][CH]1)C[C@@H]2S\C(N([C]3[CH][CH][CH][CH][CH]3)C2=O)=C(/C#N)C(=O)NCc4occc4 |
| SMILES | N#C/C(=C/1\S[C@H](C(=O)N1[C]1[CH][CH][CH][CH][CH]1)C[C]1[CH][CH][C]([CH][CH]1)C)/C(=O)NCC1=[CH][CH]=CO1 |
| Gibbs energy | -1743.999976 |
| Thermal correction to Energy | 0.46973 |
| Thermal correction to Enthalpy | 0.470674 |
| Thermal correction to Gibbs energy | 0.375979 |
