| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1cc(nc(n1)N/C(=N/C(=S)Nc2ccc(cc2)C(F)(F)F)/N3CCN(CC3)c4ncccn4)C |
| Molar mass | 515.18275 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.71521 |
| Number of basis functions | 592 |
| Zero Point Vibrational Energy | 0.503921 |
| InChI | InChI=1/C23H25F3N9S/c1-15-14-16(2)30-19(29-15)32-21(35-12-10-34(11-13-35)20-27-8-3-9-28-20)33-22(36)31-18-6-4-17(5-7-18)23(24,25)26/h3-9,14H,10-13H2,1-2H3,(H3,29,30,31,32,33,36)/f/h31-32,36H |
| Number of occupied orbitals | 134 |
| Energy at 0K | -2070.374197 |
| Input SMILES | S=C(/N=C(\N1CCN(CC1)c1ncccn1)/Nc1nc(C)cc(n1)C)Nc1ccc(cc1)C(F)(F)F |
| Number of orbitals | 592 |
| Number of virtual orbitals | 458 |
| Standard InChI | InChI=1S/C23H25F3N9S/c1-15-14-16(2)30-19(29-15)32-21(35-12-10-34(11-13-35)20-27-8-3-9-28-20)33-22(36)31-18-6-4-17(5-7-18)23(24,25)26/h3-9,14H,10-13H2,1-2H3,(H3,29,30,31,32,33,36) |
| Total Energy | -2070.343531 |
| Entropy | 3.420392D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2070.342587 |
| Standard InChI Key | InChIKey=PUKGSKABNFMBGE-UHFFFAOYSA-N |
| Final Isomeric SMILES | C[C]1[CH][C](C)[N][C]([N]1)N[C]([N][C](S)N[C]2[CH][CH][C]([CH][CH]2)C(F)(F)F)N3CCN(CC3)[C]4[N][CH][CH][CH][N]4 |
| SMILES | S[C]([N][C]([N]1CC[N@](CC1)[C]1[N][CH][CH][CH][N]1)N[C]1[N][C]([CH][C]([N]1)C)C)[NH][C]1[CH][CH][C]([CH][CH]1)C(F)(F)F |
| Gibbs energy | -2070.444566 |
| Thermal correction to Energy | 0.534586 |
| Thermal correction to Enthalpy | 0.535531 |
| Thermal correction to Gibbs energy | 0.433551 |
