| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc(cc1)NC(=O)CN2c3ccccc3/C(=C\4/C(=O)N(C(=S)S4)[C@H](C)c5ccccc5)/C2=O |
| Molar mass | 513.11809 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 8.77097 |
| Number of basis functions | 594 |
| Zero Point Vibrational Energy | 0.490041 |
| InChI | InChI=1/C28H23N3O3S2/c1-17-12-14-20(15-13-17)29-23(32)16-30-22-11-7-6-10-21(22)24(26(30)33)25-27(34)31(28(35)36-25)18(2)19-8-4-3-5-9-19/h3-15,18H,16H2,1-2H3,(H,29,32)/b25-24+/t18-/m1/s1/f/h29H |
| Number of occupied orbitals | 134 |
| Energy at 0K | -2256.221492 |
| Input SMILES | Cc1ccc(cc1)NC(=O)CN1c2ccccc2/C(=C/2\SC(=S)N(C2=O)[C@@H](c2ccccc2)C)/C1=O |
| Number of orbitals | 594 |
| Number of virtual orbitals | 460 |
| Standard InChI | InChI=1S/C28H23N3O3S2/c1-17-12-14-20(15-13-17)29-23(32)16-30-22-11-7-6-10-21(22)24(26(30)33)25-27(34)31(28(35)36-25)18(2)19-8-4-3-5-9-19/h3-15,18H,16H2,1-2H3,(H,29,32)/b25-24+/t18-/m1/s1 |
| Total Energy | -2256.191277 |
| Entropy | 3.404092D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2256.190333 |
| Standard InChI Key | InChIKey=WZAVQRPSWKPEDF-PZPYUUCDSA-N |
| Final Isomeric SMILES | C[C@@H](N1C(=S)S\C(C1=O)=C/2C(=O)N(CC(=O)Nc3ccc(C)cc3)c4ccccc24)c5ccccc5 |
| SMILES | Cc1ccc(cc1)NC(=O)CN1c2ccccc2/C(=C/2\SC(=S)N(C2=O)[C@@H](c2ccccc2)C)/C1=O |
| Gibbs energy | -2256.291826 |
| Thermal correction to Energy | 0.520256 |
| Thermal correction to Enthalpy | 0.5212 |
| Thermal correction to Gibbs energy | 0.419707 |
