| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1cc(cc(c1)F)NC(=O)C2=CC3=[NH+][C@H](C[C@@H](N3N2)C(F)(F)F)c4ccco4 |
| Molar mass | 395.11311 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.56826 |
| Number of basis functions | 450 |
| Zero Point Vibrational Energy | 0.347468 |
| InChI | InChI=1/C18H15F4N4O2/c19-10-3-1-4-11(7-10)23-17(27)13-9-16-24-12(14-5-2-6-28-14)8-15(18(20,21)22)26(16)25-13/h1-7,9,12,15,24-25H,8H2,(H,23,27)/t12-,15-/m1/s1/f/h23H |
| Number of occupied orbitals | 101 |
| Energy at 0K | -1455.073113 |
| Input SMILES | Fc1cccc(c1)NC(=O)C1=CC2=[NH+][C@H](C[C@@H](N2N1)C(F)(F)F)c1ccco1 |
| Number of orbitals | 450 |
| Number of virtual orbitals | 349 |
| Standard InChI | InChI=1S/C18H15F4N4O2/c19-10-3-1-4-11(7-10)23-17(27)13-9-16-24-12(14-5-2-6-28-14)8-15(18(20,21)22)26(16)25-13/h1-7,9,12,15,24-25H,8H2,(H,23,27)/t12-,15-/m1/s1 |
| Total Energy | -1455.051295 |
| Entropy | 2.627000D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1455.050351 |
| Standard InChI Key | InChIKey=RZAMHBNTTHUJIP-IUODEOHRSA-N |
| Final Isomeric SMILES | F[C]1[CH][CH][CH][C]([CH]1)NC(=O)[C]2[CH][C]3N[C@H](C[C@@H](N3N2)C(F)(F)F)c4occc4 |
| SMILES | F[C]1[CH][CH][CH][C]([CH]1)NC(=O)[C]1[CH][C]2[N@]([NH]1)[C@H](C[C@@H](N2)C1=[CH][CH]=CO1)C(F)(F)F |
| Gibbs energy | -1455.128675 |
| Thermal correction to Energy | 0.369285 |
| Thermal correction to Enthalpy | 0.370229 |
| Thermal correction to Gibbs energy | 0.291906 |
