| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1cc(ccc1F)S(=O)(=O)[C@H](CNC(=O)c2cc3ccccc3oc2=O)c4ccco4 |
| Molar mass | 455.08389 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.30188 |
| Number of basis functions | 520 |
| Zero Point Vibrational Energy | 0.403624 |
| InChI | InChI=1/C23H18FNO6S/c1-14-11-16(8-9-18(14)24)32(28,29)21(20-7-4-10-30-20)13-25-22(26)17-12-15-5-2-3-6-19(15)31-23(17)27/h2-12,21H,13H2,1H3,(H,25,26)/t21-/m1/s1/f/h25H |
| Number of occupied orbitals | 118 |
| Energy at 0K | -1881.56867 |
| Input SMILES | O=C(c1cc2ccccc2oc1=O)NC[C@@H](S(=O)(=O)c1ccc(c(c1)C)F)c1ccco1 |
| Number of orbitals | 520 |
| Number of virtual orbitals | 402 |
| Standard InChI | InChI=1S/C23H18FNO6S/c1-14-11-16(8-9-18(14)24)32(28,29)21(20-7-4-10-30-20)13-25-22(26)17-12-15-5-2-3-6-19(15)31-23(17)27/h2-12,21H,13H2,1H3,(H,25,26)/t21-/m1/s1 |
| Total Energy | -1881.542823 |
| Entropy | 2.931075D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1881.541879 |
| Standard InChI Key | InChIKey=VMBUNQWJBKMVKK-OAQYLSRUSA-N |
| Final Isomeric SMILES | C[C]1[CH][C]([CH][CH][C]1F)[S]([O])([O])[C@H](CNC(=O)C2=C[C]3[CH][CH][CH][CH][C]3OC2=O)c4occc4 |
| SMILES | O=C1O[C]2[CH][CH][CH][CH][C]2C=C1[C]([NH]C[C@@H]([S]([O])([O])[C]1[CH][CH][C]([C]([CH]1)C)F)C1=[CH][CH]=CO1)=O |
| Gibbs energy | -1881.629269 |
| Thermal correction to Energy | 0.429472 |
| Thermal correction to Enthalpy | 0.430416 |
| Thermal correction to Gibbs energy | 0.343026 |
