| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc2nc(c(c(=O)n2c1)/C=C/3\C(=O)N(C(=S)S3)[C@H](C)c4ccccc4)N5C[C@H](C[C@@H](C5)C)C |
| Molar mass | 518.18102 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.3035 |
| Number of basis functions | 608 |
| Zero Point Vibrational Energy | 0.577834 |
| InChI | InChI=1/C28H36N4O2S2/c1-17-10-11-24-29-25(30-14-18(2)12-19(3)15-30)22(26(33)31(24)16-17)13-23-27(34)32(28(35)36-23)20(4)21-8-6-5-7-9-21/h5-11,13,16,18-20,22,24-25,28-29,35H,12,14-15H2,1-4H3/b23-13+/t18-,19-,20+,22+,24+,25-,28-/m0/s1 |
| Number of occupied orbitals | 137 |
| Energy at 0K | -2239.77752 |
| Input SMILES | C[C@H]1C[C@H](C)CN(C1)c1nc2ccc(cn2c(=O)c1/C=C\1/SC(=S)N(C1=O)[C@@H](c1ccccc1)C)C |
| Number of orbitals | 608 |
| Number of virtual orbitals | 471 |
| Standard InChI | InChI=1S/C28H36N4O2S2/c1-17-10-11-24-29-25(30-14-18(2)12-19(3)15-30)22(26(33)31(24)16-17)13-23-27(34)32(28(35)36-23)20(4)21-8-6-5-7-9-21/h5-11,13,16,18-20,22,24-25,28-29,35H,12,14-15H2,1-4H3/b23-13+/t18-,19-,20+,22+,24+,25-,28-/m0/s1 |
| Total Energy | -2239.74651 |
| Entropy | 3.268891D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2239.745565 |
| Standard InChI Key | InChIKey=VVQKCHGJICHNLT-UUGYZYEYSA-N |
| Final Isomeric SMILES | C[C@H]1C[C@H](C)CN(C1)[C@@H]2N[C@H]3C=CC(=CN3C(=O)[C@@H]2\C=C4\S[C@H](S)N([C@H](C)c5ccccc5)C4=O)C |
| SMILES | C[C@H]1C[C@H](C)CN(C1)[C@@H]1N[C@H]2C=CC(=CN2C(=O)[C@@H]1/C=C\1/S[C@@H](N(C1=O)[C@@H](c1ccccc1)C)S)C |
| Gibbs energy | -2239.843027 |
| Thermal correction to Energy | 0.608845 |
| Thermal correction to Enthalpy | 0.609789 |
| Thermal correction to Gibbs energy | 0.512328 |
