| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc(cc1)[C@@H]2c3ccsc3CCN2C(=O)CN(C(=O)c4cccc5c4cccc5)C(C)(C)C |
| Molar mass | 496.21845 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.4948 |
| Number of basis functions | 608 |
| Zero Point Vibrational Energy | 0.605897 |
| InChI | InChI=1/C31H32N2O2S/c1-21-12-14-23(15-13-21)29-26-17-19-36-27(26)16-18-32(29)28(34)20-33(31(2,3)4)30(35)25-11-7-9-22-8-5-6-10-24(22)25/h5-15,17,19,29H,16,18,20H2,1-4H3/t29-/m1/s1 |
| Number of occupied orbitals | 132 |
| Energy at 0K | -1848.100051 |
| Input SMILES | Cc1ccc(cc1)[C@H]1N(CCc2c1ccs2)C(=O)CN(C(C)(C)C)C(=O)c1cccc2c1cccc2 |
| Number of orbitals | 608 |
| Number of virtual orbitals | 476 |
| Standard InChI | InChI=1S/C31H32N2O2S/c1-21-12-14-23(15-13-21)29-26-17-19-36-27(26)16-18-32(29)28(34)20-33(31(2,3)4)30(35)25-11-7-9-22-8-5-6-10-24(22)25/h5-15,17,19,29H,16,18,20H2,1-4H3/t29-/m1/s1 |
| Total Energy | -1848.069377 |
| Entropy | 3.265101D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1848.068433 |
| Standard InChI Key | InChIKey=NIVTTYTUDBDHFI-GDLZYMKVSA-N |
| Final Isomeric SMILES | C[C]1[CH][CH][C]([CH][CH]1)[C@H]2N(CCc3sccc23)C(=O)CN(C(=O)[C]4[CH]C=C[C]5C=CC=C[C]45)C(C)(C)C |
| SMILES | O=C(N1CCC2=[C]([CH]=CS2)[C@H]1[C]1[CH][CH][C]([CH][CH]1)C)CN(C(C)(C)C)C(=O)[C]1[CH][CH]=[CH][C]2[C]1[CH]=[CH][CH]=[CH]2 |
| Gibbs energy | -1848.165782 |
| Thermal correction to Energy | 0.636571 |
| Thermal correction to Enthalpy | 0.637515 |
| Thermal correction to Gibbs energy | 0.540166 |
