| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1cc(sc1)[C@H](c2ccc(cc2)F)[NH2+]CC(=O)Nc3ccc(cc3)S(=O)(=O)N4CCCC4 |
| Molar mass | 474.13214 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.83984 |
| Number of basis functions | 538 |
| Zero Point Vibrational Energy | 0.492899 |
| InChI | InChI=1/C23H25FN3O3S2/c24-18-7-5-17(6-8-18)23(21-4-3-15-31-21)25-16-22(28)26-19-9-11-20(12-10-19)32(29,30)27-13-1-2-14-27/h3-12,15,23H,1-2,13-14,16,25H2,(H,26,28)/t23-/m0/s1/f/h26H |
| Number of occupied orbitals | 124 |
| Energy at 0K | -2167.141662 |
| Input SMILES | Fc1ccc(cc1)[C@@H](c1cccs1)[NH2+]CC(=O)Nc1ccc(cc1)S(=O)(=O)N1CCCC1 |
| Number of orbitals | 538 |
| Number of virtual orbitals | 414 |
| Standard InChI | InChI=1S/C23H25FN3O3S2/c24-18-7-5-17(6-8-18)23(21-4-3-15-31-21)25-16-22(28)26-19-9-11-20(12-10-19)32(29,30)27-13-1-2-14-27/h3-12,15,23H,1-2,13-14,16,25H2,(H,26,28)/t23-/m0/s1 |
| Total Energy | -2167.113823 |
| Entropy | 3.223914D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2167.112879 |
| Standard InChI Key | InChIKey=RJYOMAGHJDYJDI-QHCPKHFHSA-N |
| Final Isomeric SMILES | F[C]1[CH][CH][C]([CH][CH]1)[C@H]([NH2]CC(=O)N[C]2[CH][CH][C]([CH][CH]2)[S](=O)(=O)N3CCCC3)c4sccc4 |
| SMILES | O=[C]([NH][C]1[CH][CH][C]([CH][CH]1)S(=O)(=O)N1CCCC1)C[NH2][C@@H]([C]1[CH][CH][C]([CH][CH]1)F)C1=[CH][CH]=[CH]S1 |
| Gibbs energy | -2167.209 |
| Thermal correction to Energy | 0.520737 |
| Thermal correction to Enthalpy | 0.521681 |
| Thermal correction to Gibbs energy | 0.42556 |
