| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1cc(sc1)CNC(=O)C[C@@H]2CC[NH2+]C[C@@H]2Cc3cc(on3)c4ccc(cc4)F |
| Molar mass | 414.16515 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.4333 |
| Number of basis functions | 489 |
| Zero Point Vibrational Energy | 0.481831 |
| InChI | InChI=1/C22H25FN3O2S/c23-18-5-3-15(4-6-18)21-12-19(26-28-21)10-17-13-24-8-7-16(17)11-22(27)25-14-20-2-1-9-29-20/h1-6,9,12,16-17H,7-8,10-11,13-14,24H2,(H,25,27)/t16-,17-/m0/s1/f/h25H |
| Number of occupied orbitals | 109 |
| Energy at 0K | -1656.969672 |
| Input SMILES | O=C(C[C@@H]1CC[NH2+]C[C@@H]1Cc1noc(c1)c1ccc(cc1)F)NCc1cccs1 |
| Number of orbitals | 489 |
| Number of virtual orbitals | 380 |
| Standard InChI | InChI=1S/C22H25FN3O2S/c23-18-5-3-15(4-6-18)21-12-19(26-28-21)10-17-13-24-8-7-16(17)11-22(27)25-14-20-2-1-9-29-20/h1-6,9,12,16-17H,7-8,10-11,13-14,24H2,(H,25,27)/t16-,17-/m0/s1 |
| Total Energy | -1656.945233 |
| Entropy | 2.912963D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1656.944289 |
| Standard InChI Key | InChIKey=CLQZRLAHOUMBRT-IRXDYDNUSA-N |
| Final Isomeric SMILES | F[C]1[CH][CH][C]([CH][CH]1)[C]2[CH][C](C[C@H]3C[NH2]CC[C@H]3CC(=O)NCc4sccc4)[N]O2 |
| SMILES | O=C(C[C@@H]1CC[NH2]C[C@@H]1C[C]1[N]O[C]([CH]1)[C]1[CH][CH][C]([CH][CH]1)F)NCC1=[CH][CH]=CS1 |
| Gibbs energy | -1657.031139 |
| Thermal correction to Energy | 0.506269 |
| Thermal correction to Enthalpy | 0.507213 |
| Thermal correction to Gibbs energy | 0.420363 |
