| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1cc(c(c(c1)C)NC(=O)CSC2=C([C@@H](C3=C(CCCC3=N2)[O-])c4ccco4)C#N)C |
| Molar mass | 446.15384 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.045 |
| Number of basis functions | 532 |
| Zero Point Vibrational Energy | 0.476303 |
| InChI | InChI=1/C25H24N3O3S/c1-14-10-15(2)24(16(3)11-14)28-21(30)13-32-25-17(12-26)22(20-8-5-9-31-20)23-18(27-25)6-4-7-19(23)29/h5,8-11,22H,4,6-7,13H2,1-3H3,(H,28,30)/t22-/m1/s1/f/h28H |
| Number of occupied orbitals | 118 |
| Energy at 0K | -1745.703154 |
| Input SMILES | N#CC1=C(SCC(=O)Nc2c(C)cc(cc2C)C)N=C2C(=C([O-])CCC2)[C@H]1c1ccco1 |
| Number of orbitals | 532 |
| Number of virtual orbitals | 414 |
| Standard InChI | InChI=1S/C25H24N3O3S/c1-14-10-15(2)24(16(3)11-14)28-21(30)13-32-25-17(12-26)22(20-8-5-9-31-20)23-18(27-25)6-4-7-19(23)29/h5,8-11,22H,4,6-7,13H2,1-3H3,(H,28,30)/t22-/m1/s1 |
| Total Energy | -1745.67464 |
| Entropy | 3.120678D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1745.673696 |
| Standard InChI Key | InChIKey=OTFIHZQLGPXAMZ-JOCHJYFZSA-N |
| Final Isomeric SMILES | C[C]1[CH][C](C)[C](NC(=O)CS[C]2[N][C]3CCCC(=O)[C]3[C@H]([C]2C#N)c4occc4)[C](C)[CH]1 |
| SMILES | N#C[C]1[C]([N][C]2[C]([C](=O)CCC2)[C@H]1C1=[CH][CH]=CO1)SCC(=O)N[C]1[C]([CH][C]([CH][C]1C)C)C |
| Gibbs energy | -1745.766739 |
| Thermal correction to Energy | 0.504817 |
| Thermal correction to Enthalpy | 0.505761 |
| Thermal correction to Gibbs energy | 0.412718 |
