| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CSC1=NC2=[NH+]C3=C([C@H](N2N1)c4ccc(cc4)F)[C@@H](Oc5c3cccc5)c6ccccc6F |
| Molar mass | 461.12476 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.9718 |
| Number of basis functions | 537 |
| Zero Point Vibrational Energy | 0.427816 |
| InChI | InChI=1/C25H19F2N4OS/c1-33-25-29-24-28-21-17-7-3-5-9-19(17)32-23(16-6-2-4-8-18(16)27)20(21)22(31(24)30-25)14-10-12-15(26)13-11-14/h2-13,22-23H,1H3,(H2,28,29,30)/t22-,23+/m1/s1/f/h28,30H |
| Number of occupied orbitals | 119 |
| Energy at 0K | -1846.170406 |
| Input SMILES | CSC1=NC2=[NH+]C3=C([C@H](N2N1)c1ccc(cc1)F)[C@@H](Oc1c3cccc1)c1ccccc1F |
| Number of orbitals | 537 |
| Number of virtual orbitals | 418 |
| Standard InChI | InChI=1S/C25H19F2N4OS/c1-33-25-29-24-28-21-17-7-3-5-9-19(17)32-23(16-6-2-4-8-18(16)27)20(21)22(31(24)30-25)14-10-12-15(26)13-11-14/h2-13,22-23H,1H3,(H2,28,29,30)/t22-,23+/m1/s1 |
| Total Energy | -1846.145263 |
| Entropy | 2.826363D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1846.144318 |
| Standard InChI Key | InChIKey=KWURBQLLLOZIOQ-PKTZIBPZSA-N |
| Final Isomeric SMILES | CS[C]1[N][C]2NC3=C([C@@H](O[C]4[CH][CH][CH][CH][C]34)[C]5[CH][CH][CH][CH][C]5F)[C@@H]([C]6[CH][CH][C](F)[CH][CH]6)N2N1 |
| SMILES | CS[C]1[N][C]2[N@@]([NH]1)[C@H]([C]1[CH][CH][C]([CH][CH]1)F)C1=C(N2)[C]2[CH][CH][CH][CH][C]2O[C@H]1[C]1[CH][CH][CH][CH][C]1F |
| Gibbs energy | -1846.228586 |
| Thermal correction to Energy | 0.452959 |
| Thermal correction to Enthalpy | 0.453903 |
| Thermal correction to Gibbs energy | 0.369636 |
