| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc(c(c1)[N+](=O)[O-])S(=O)(=O)NC[C@H](c2ccco2)[NH+]3CCN(CC3)c4ccc(cc4)F |
| Molar mass | 475.14515 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.95575 |
| Number of basis functions | 547 |
| Zero Point Vibrational Energy | 0.491171 |
| InChI | InChI=1/C22H24FN4O5S/c23-17-7-9-18(10-8-17)25-11-13-26(14-12-25)20(21-5-3-15-32-21)16-24-33(30,31)22-6-2-1-4-19(22)27(28)29/h1-10,15,20,26H,11-14,16H2,(H,24,30,31)/t20-/m1/s1/f/h24H |
| Number of occupied orbitals | 124 |
| Energy at 0K | -1935.198075 |
| Input SMILES | Fc1ccc(cc1)N1CC[NH+](CC1)[C@@H](c1ccco1)CNS(=O)(=O)c1ccccc1[N+](=O)[O-] |
| Number of orbitals | 547 |
| Number of virtual orbitals | 423 |
| Standard InChI | InChI=1S/C22H24FN4O5S/c23-17-7-9-18(10-8-17)25-11-13-26(14-12-25)20(21-5-3-15-32-21)16-24-33(30,31)22-6-2-1-4-19(22)27(28)29/h1-10,15,20,26H,11-14,16H2,(H,24,30,31)/t20-/m1/s1 |
| Total Energy | -1935.171376 |
| Entropy | 3.014858D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1935.170432 |
| Standard InChI Key | InChIKey=JNCWFOZKFYJGMF-HXUWFJFHSA-N |
| Final Isomeric SMILES | [O]N([O])[C]1[CH][CH][CH][CH][C]1[S]([O])(=O)NC[C@@H]([NH]2CCN(CC2)[C]3[CH][CH][C](F)[CH][CH]3)c4occc4 |
| SMILES | F[C]1[CH][CH][C]([CH][CH]1)[N@@]1CC[NH](CC1)[C@@H](C1=[CH][CH]=CO1)CN[S@]([O])(=O)[C]1[CH][CH][CH][CH][C]1[N]([O])[O] |
| Gibbs energy | -1935.26032 |
| Thermal correction to Energy | 0.517869 |
| Thermal correction to Enthalpy | 0.518813 |
| Thermal correction to Gibbs energy | 0.428925 |
