| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C/C(=C/1\C(=NN(C1=O)[C@H]2Nc3ccccc3S2)C(F)(F)F)/NCCC4=c5ccccc5=[NH+]C4 |
| Molar mass | 472.14189 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 5.24141 |
| Number of basis functions | 541 |
| Zero Point Vibrational Energy | 0.449217 |
| InChI | InChI=1/C23H21F3N5OS/c1-13(27-11-10-14-12-28-16-7-3-2-6-15(14)16)19-20(23(24,25)26)30-31(21(19)32)22-29-17-8-4-5-9-18(17)33-22/h2-9,22,27-29H,10-12H2,1H3/t22-/m1/s1 |
| Number of occupied orbitals | 122 |
| Energy at 0K | -1925.457976 |
| Input SMILES | C/C(=C\1/C(=O)N(N=C1C(F)(F)F)[C@H]1Nc2c(S1)cccc2)/NCCC1=c2ccccc2=[NH+]C1 |
| Number of orbitals | 541 |
| Number of virtual orbitals | 419 |
| Standard InChI | InChI=1S/C23H21F3N5OS/c1-13(27-11-10-14-12-28-16-7-3-2-6-15(14)16)19-20(23(24,25)26)30-31(21(19)32)22-29-17-8-4-5-9-18(17)33-22/h2-9,22,27-29H,10-12H2,1H3/t22-/m1/s1 |
| Total Energy | -1925.430771 |
| Entropy | 3.096998D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1925.429827 |
| Standard InChI Key | InChIKey=BDLDCFOBRXRXIM-JOCHJYFZSA-N |
| Final Isomeric SMILES | C[C](NCCC1=C2C=CC=C[C]2NC1)[C]3[C]([O])N(N=C3C(F)(F)F)[C@H]4N[C]5[CH][CH][CH][CH][C]5S4 |
| SMILES | C[C]([C]1[C]([O])N(N=C1C(F)(F)F)[C@H]1N[C]2[C]([CH][CH][CH][CH]2)S1)[NH]CCC1=[C]2[CH]=[CH][CH]=[CH][C]2[NH]C1 |
| Gibbs energy | -1925.522164 |
| Thermal correction to Energy | 0.476422 |
| Thermal correction to Enthalpy | 0.477366 |
| Thermal correction to Gibbs energy | 0.385029 |
