| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@H](C(=O)Nc1ccccc1F)Sc2nc3ccccc3c(=O)n2CCCCCC(=O)[O-] |
| Molar mass | 456.13933 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 8.80689 |
| Number of basis functions | 530 |
| Zero Point Vibrational Energy | 0.463416 |
| InChI | InChI=1/C23H23FN3O4S/c1-15(21(30)25-19-12-7-5-10-17(19)24)32-23-26-18-11-6-4-9-16(18)22(31)27(23)14-8-2-3-13-20(28)29/h4-7,9-12,15H,2-3,8,13-14H2,1H3,(H,25,30)/t15-/m1/s1/f/h25H |
| Number of occupied orbitals | 120 |
| Energy at 0K | -1843.733619 |
| Input SMILES | [O-]C(=O)CCCCCn1c(S[C@@H](C(=O)Nc2ccccc2F)C)nc2c(c1=O)cccc2 |
| Number of orbitals | 530 |
| Number of virtual orbitals | 410 |
| Standard InChI | InChI=1S/C23H23FN3O4S/c1-15(21(30)25-19-12-7-5-10-17(19)24)32-23-26-18-11-6-4-9-16(18)22(31)27(23)14-8-2-3-13-20(28)29/h4-7,9-12,15H,2-3,8,13-14H2,1H3,(H,25,30)/t15-/m1/s1 |
| Total Energy | -1843.705195 |
| Entropy | 3.248264D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1843.704251 |
| Standard InChI Key | InChIKey=XFEVPTLZWPHKON-OAHLLOKOSA-N |
| Final Isomeric SMILES | C[C@@H](SC1=N[C]2[CH][CH][CH][CH][C]2C(=O)N1CCCCC[C]([O])[O])C(=O)N[C]3[CH][CH][CH][CH][C]3F |
| SMILES | O=C([C@H](SC1=N[C]2[CH][CH][CH][CH][C]2C(=O)N1CCCCC[C]([O])[O])C)N[C]1[CH][CH][CH][CH][C]1F |
| Gibbs energy | -1843.801098 |
| Thermal correction to Energy | 0.49184 |
| Thermal correction to Enthalpy | 0.492784 |
| Thermal correction to Gibbs energy | 0.395937 |
