| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@H](c1nnc(n1c2ccc(cc2)F)SCc3[nH]c4cc(c(cc4n3)F)F)[NH+]5CCCCC5 |
| Molar mass | 473.17353 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.24201 |
| Number of basis functions | 547 |
| Zero Point Vibrational Energy | 0.489867 |
| InChI | InChI=1/C23H24F3N6S/c1-14(31-9-3-2-4-10-31)22-29-30-23(32(22)16-7-5-15(24)6-8-16)33-13-21-27-19-11-17(25)18(26)12-20(19)28-21/h5-8,11-12,14,31H,2-4,9-10,13H2,1H3,(H,27,28)/t14-/m1/s1/f/h27H |
| Number of occupied orbitals | 123 |
| Energy at 0K | -1906.753259 |
| Input SMILES | Fc1ccc(cc1)n1c(SCc2[nH]c3c(n2)cc(c(c3)F)F)nnc1[C@H]([NH+]1CCCCC1)C |
| Number of orbitals | 547 |
| Number of virtual orbitals | 424 |
| Standard InChI | InChI=1S/C23H24F3N6S/c1-14(31-9-3-2-4-10-31)22-29-30-23(32(22)16-7-5-15(24)6-8-16)33-13-21-27-19-11-17(25)18(26)12-20(19)28-21/h5-8,11-12,14,31H,2-4,9-10,13H2,1H3,(H,27,28)/t14-/m1/s1 |
| Total Energy | -1906.72625 |
| Entropy | 3.048868D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1906.725306 |
| Standard InChI Key | InChIKey=PZXYXKNFBFUEPT-CQSZACIVSA-N |
| Final Isomeric SMILES | C[C@H]([C]1[N][N][C](SCC2=N[C]3[CH][C](F)[C](F)[CH][C]3N2)N1[C]4[CH][CH][C](F)[CH][CH]4)[NH]5CCCCC5 |
| SMILES | F[C]1[CH][CH][C]([CH][CH]1)[N@]1[C]([N][N][C]1[C@H]([NH]1CCCCC1)C)SCC1=[N][C]2[C]([CH][C]([C]([CH]2)F)F)N1 |
| Gibbs energy | -1906.816208 |
| Thermal correction to Energy | 0.516876 |
| Thermal correction to Enthalpy | 0.517821 |
| Thermal correction to Gibbs energy | 0.426918 |
