| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC[NH+](CC)CCCn1c(n[nH]c1=S)c2ccc(cc2)COc3c(c(cc(c3F)F)F)F |
| Molar mass | 469.16852 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.36121 |
| Number of basis functions | 534 |
| Zero Point Vibrational Energy | 0.491164 |
| InChI | InChI=1/C22H26F4N4OS/c1-3-29(4-2)10-5-11-30-21(27-28-22(30)32)15-8-6-14(7-9-15)13-31-20-18(25)16(23)12-17(24)19(20)26/h6-9,12,28-29,32H,3-5,10-11,13H2,1-2H3 |
| Number of occupied orbitals | 122 |
| Energy at 0K | -1934.83602 |
| Input SMILES | CC[NH+](CCCn1c(=S)[nH]nc1c1ccc(cc1)COc1c(F)c(F)cc(c1F)F)CC |
| Number of orbitals | 534 |
| Number of virtual orbitals | 412 |
| Standard InChI | InChI=1S/C22H26F4N4OS/c1-3-29(4-2)10-5-11-30-21(27-28-22(30)32)15-8-6-14(7-9-15)13-31-20-18(25)16(23)12-17(24)19(20)26/h6-9,12,28-29,32H,3-5,10-11,13H2,1-2H3 |
| Total Energy | -1934.806822 |
| Entropy | 3.267986D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1934.805878 |
| Standard InChI Key | InChIKey=BEJIVZFKWCKRCY-UHFFFAOYSA-N |
| Final Isomeric SMILES | CC[NH](CC)CCCN1[C](S)NN=C1[C]2[CH][CH][C]([CH][CH]2)CO[C]3[C](F)[C](F)[CH][C](F)[C]3F |
| SMILES | CC[NH](CCCN1[C](S)[NH]N=C1[C]1[CH][CH][C]([CH][CH]1)CO[C]1[C]([C]([CH][C]([C]1F)F)F)F)CC |
| Gibbs energy | -1934.903313 |
| Thermal correction to Energy | 0.520362 |
| Thermal correction to Enthalpy | 0.521306 |
| Thermal correction to Gibbs energy | 0.423871 |
