| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@@H](c1nnc(n1CC=C)S[C@@H](C)C(=O)Nc2ccccc2O)NC(=O)c3ccccc3F |
| Molar mass | 469.15839 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.26706 |
| Number of basis functions | 547 |
| Zero Point Vibrational Energy | 0.482527 |
| InChI | InChI=1/C23H24FN5O3S/c1-4-13-29-20(14(2)25-22(32)16-9-5-6-10-17(16)24)27-28-23(29)33-15(3)21(31)26-18-11-7-8-12-19(18)30/h4-12,14-15,30H,1,13H2,2-3H3,(H,25,32)(H,26,31)/t14-,15-/m0/s1/f/h25-26H |
| Number of occupied orbitals | 123 |
| Energy at 0K | -1878.233376 |
| Input SMILES | C=CCn1c(nnc1[C@@H](NC(=O)c1ccccc1F)C)S[C@H](C(=O)Nc1ccccc1O)C |
| Number of orbitals | 547 |
| Number of virtual orbitals | 424 |
| Standard InChI | InChI=1S/C23H24FN5O3S/c1-4-13-29-20(14(2)25-22(32)16-9-5-6-10-17(16)24)27-28-23(29)33-15(3)21(31)26-18-11-7-8-12-19(18)30/h4-12,14-15,30H,1,13H2,2-3H3,(H,25,32)(H,26,31)/t14-,15-/m0/s1 |
| Total Energy | -1878.203126 |
| Entropy | 3.353715D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1878.202181 |
| Standard InChI Key | InChIKey=DEGIRQXTNZVAPR-GJZGRUSLSA-N |
| Final Isomeric SMILES | C[C@H](NC(=O)[C]1[CH][CH][CH][CH][C]1F)[C]2[N][N][C](S[C@@H](C)C(=O)N[C]3[CH][CH][CH][CH][C]3O)N2CC=C |
| SMILES | C=CCN1[C]([N][N][C]1[C@@H](NC(=O)[C]1[CH][CH][CH][CH][C]1F)C)S[C@H](C(=O)N[C]1[CH][CH][CH][CH][C]1O)C |
| Gibbs energy | -1878.302172 |
| Thermal correction to Energy | 0.512778 |
| Thermal correction to Enthalpy | 0.513722 |
| Thermal correction to Gibbs energy | 0.413731 |
