| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC(C)[C@H](c1nnc(n1CC=C)SCc2ccc(cc2)Cl)NC(=O)c3ccccc3OC |
| Molar mass | 470.15433 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.84856 |
| Number of basis functions | 542 |
| Zero Point Vibrational Energy | 0.512525 |
| InChI | InChI=1/C24H27ClN4O2S/c1-5-14-29-22(27-28-24(29)32-15-17-10-12-18(25)13-11-17)21(16(2)3)26-23(30)19-8-6-7-9-20(19)31-4/h5-13,16,21H,1,14-15H2,2-4H3,(H,26,30)/t21-/m1/s1/f/h26H |
| Number of occupied orbitals | 124 |
| Energy at 0K | -2148.533048 |
| Input SMILES | C=CCn1c(SCc2ccc(cc2)Cl)nnc1[C@@H](C(C)C)NC(=O)c1ccccc1OC |
| Number of orbitals | 542 |
| Number of virtual orbitals | 418 |
| Standard InChI | InChI=1S/C24H27ClN4O2S/c1-5-14-29-22(27-28-24(29)32-15-17-10-12-18(25)13-11-17)21(16(2)3)26-23(30)19-8-6-7-9-20(19)31-4/h5-13,16,21H,1,14-15H2,2-4H3,(H,26,30)/t21-/m1/s1 |
| Total Energy | -2148.502737 |
| Entropy | 3.366795D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2148.501793 |
| Standard InChI Key | InChIKey=BPPAESLLFSGAEE-OAQYLSRUSA-N |
| Final Isomeric SMILES | CO[C]1[CH][CH][CH][CH][C]1C(=O)N[C@@H]([C]2[N][N][C](SC[C]3[CH][CH][C](Cl)[CH][CH]3)N2CC=C)C(C)C |
| SMILES | C=CCN1[C]([N][N][C]1[C@@H](C(C)C)NC(=O)[C]1[CH][CH][CH][CH][C]1OC)SC[C]1[CH][CH][C]([CH][CH]1)Cl |
| Gibbs energy | -2148.602174 |
| Thermal correction to Energy | 0.542835 |
| Thermal correction to Enthalpy | 0.543779 |
| Thermal correction to Gibbs energy | 0.443398 |
