| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC[C@@H](C)[C@H]1C(=O)N(C2([NH2+]1)CCN(CC2)C(=S)Nc3ccccc3F)Cc4ccc(cc4)F |
| Molar mass | 473.21867 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.67958 |
| Number of basis functions | 561 |
| Zero Point Vibrational Energy | 0.57822 |
| InChI | InChI=1/C25H32F2N4OS/c1-3-17(2)22-23(32)31(16-18-8-10-19(26)11-9-18)25(29-22)12-14-30(15-13-25)24(33)28-21-7-5-4-6-20(21)27/h4-11,17,22,28,33H,3,12-16,29H2,1-2H3/t17-,22+/m1/s1 |
| Number of occupied orbitals | 125 |
| Energy at 0K | -1853.026972 |
| Input SMILES | CC[C@H]([C@@H]1[NH2+]C2(N(C1=O)Cc1ccc(cc1)F)CCN(CC2)C(=S)Nc1ccccc1F)C |
| Number of orbitals | 561 |
| Number of virtual orbitals | 436 |
| Standard InChI | InChI=1S/C25H32F2N4OS/c1-3-17(2)22-23(32)31(16-18-8-10-19(26)11-9-18)25(29-22)12-14-30(15-13-25)24(33)28-21-7-5-4-6-20(21)27/h4-11,17,22,28,33H,3,12-16,29H2,1-2H3/t17-,22+/m1/s1 |
| Total Energy | -1852.99814 |
| Entropy | 3.145933D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1852.997196 |
| Standard InChI Key | InChIKey=FWRVCVQWPIJIRK-VGSWGCGISA-N |
| Final Isomeric SMILES | CC[C@@H](C)[C@@H]1[NH2]C2(CCN(CC2)[C](S)N[C]3[CH][CH][CH][CH][C]3F)N(C[C]4[CH][CH][C](F)[CH][CH]4)C1=O |
| SMILES | CC[C@H]([C@@H]1[NH2][C@]2(N(C1=O)C[C]1[CH][CH][C]([CH][CH]1)F)CCN(CC2)[C]([NH][C]1[CH][CH][CH][CH][C]1F)S)C |
| Gibbs energy | -1853.090992 |
| Thermal correction to Energy | 0.607052 |
| Thermal correction to Enthalpy | 0.607996 |
| Thermal correction to Gibbs energy | 0.5142 |
