| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | COc1ccc(c(c1)OC)[C@H]2CCC[NH+]2CC(=O)N[C@@H](c3ccc(cc3)F)c4cccs4 |
| Molar mass | 455.18047 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.42134 |
| Number of basis functions | 540 |
| Zero Point Vibrational Energy | 0.533549 |
| InChI | InChI=1/C25H28FN2O3S/c1-30-19-11-12-20(22(15-19)31-2)21-5-3-13-28(21)16-24(29)27-25(23-6-4-14-32-23)17-7-9-18(26)10-8-17/h4,6-12,14-15,21,25,28H,3,5,13,16H2,1-2H3,(H,27,29)/t21-,25+/m1/s1/f/h27H |
| Number of occupied orbitals | 120 |
| Energy at 0K | -1792.704339 |
| Input SMILES | COc1ccc(c(c1)OC)[C@H]1CCC[NH+]1CC(=O)N[C@H](c1cccs1)c1ccc(cc1)F |
| Number of orbitals | 540 |
| Number of virtual orbitals | 420 |
| Standard InChI | InChI=1S/C25H28FN2O3S/c1-30-19-11-12-20(22(15-19)31-2)21-5-3-13-28(21)16-24(29)27-25(23-6-4-14-32-23)17-7-9-18(26)10-8-17/h4,6-12,14-15,21,25,28H,3,5,13,16H2,1-2H3,(H,27,29)/t21-,25+/m1/s1 |
| Total Energy | -1792.675979 |
| Entropy | 3.213953D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1792.675035 |
| Standard InChI Key | InChIKey=GYXQALPDHCJSEF-BWKNWUBXSA-N |
| Final Isomeric SMILES | CO[C]1[CH][CH][C]([C]([CH]1)OC)[C@H]2CCC[NH]2CC(=O)N[C@@H]([C]3[CH][CH][C](F)[CH][CH]3)c4sccc4 |
| SMILES | CO[C]1[CH][C]([CH][CH][C]1[C@H]1CCC[NH]1C[C]([NH][C@@H]([C]1[CH][CH][C]([CH][CH]1)F)C1=[CH][CH]=CS1)=O)OC |
| Gibbs energy | -1792.770859 |
| Thermal correction to Energy | 0.561909 |
| Thermal correction to Enthalpy | 0.562853 |
| Thermal correction to Gibbs energy | 0.467029 |
