| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@H](Cn1c(=O)c2ccc(cc2nc1S[C@@H](C)C(=O)Nc3ccc(c(c3)Cl)C#N)C(=O)[O-])O |
| Molar mass | 485.06864 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.2099 |
| Number of basis functions | 539 |
| Zero Point Vibrational Energy | 0.405308 |
| InChI | InChI=1/C22H18ClN4O5S/c1-11(28)10-27-20(30)16-6-4-13(21(31)32)7-18(16)26-22(27)33-12(2)19(29)25-15-5-3-14(9-24)17(23)8-15/h3-8,11-12,28H,10H2,1-2H3,(H,25,29)/t11-,12+/m1/s1/f/h25H |
| Number of occupied orbitals | 126 |
| Energy at 0K | -2292.391207 |
| Input SMILES | N#Cc1ccc(cc1Cl)NC(=O)[C@@H](Sc1nc2cc(ccc2c(=O)n1C[C@H](O)C)C(=O)[O-])C |
| Number of orbitals | 539 |
| Number of virtual orbitals | 413 |
| Standard InChI | InChI=1S/C22H18ClN4O5S/c1-11(28)10-27-20(30)16-6-4-13(21(31)32)7-18(16)26-22(27)33-12(2)19(29)25-15-5-3-14(9-24)17(23)8-15/h3-8,11-12,28H,10H2,1-2H3,(H,25,29)/t11-,12+/m1/s1 |
| Total Energy | -2292.362312 |
| Entropy | 3.118061D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2292.361368 |
| Standard InChI Key | InChIKey=DLYJUBQBBDBFJE-NEPJUHHUSA-N |
| Final Isomeric SMILES | C[C@@H](O)CN1C(=O)[C]2[CH][CH][C]([CH][C]2N=C1S[C@@H](C)C(=O)N[C]3[CH][CH][C](C#N)[C](Cl)[CH]3)C([O])=O |
| SMILES | N#C[C]1[CH][CH][C]([CH][C]1Cl)NC(=O)[C@@H](SC1=N[C]2[CH][C]([CH][CH][C]2C(=O)N1C[C@H](O)C)[C]([O])=O)C |
| Gibbs energy | -2292.454333 |
| Thermal correction to Energy | 0.434203 |
| Thermal correction to Enthalpy | 0.435147 |
| Thermal correction to Gibbs energy | 0.342182 |
