| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc(cc1)C2=c3ccccc3=[NH+][C@@H]2C(=O)NNC(=S)Nc4cccc(c4)C(F)(F)F |
| Molar mass | 455.11534 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 6.85449 |
| Number of basis functions | 520 |
| Zero Point Vibrational Energy | 0.406712 |
| InChI | InChI=1/C23H19F3N4OS/c24-23(25,26)15-9-6-10-16(13-15)27-22(32)30-29-21(31)20-19(14-7-2-1-3-8-14)17-11-4-5-12-18(17)28-20/h1-13,20,27-28,30,32H,(H,29,31)/t20-/m0/s1/f/h29H |
| Number of occupied orbitals | 117 |
| Energy at 0K | -1869.324477 |
| Input SMILES | S=C(Nc1cccc(c1)C(F)(F)F)NNC(=O)[C@H]1[NH+]=c2c(=C1c1ccccc1)cccc2 |
| Number of orbitals | 520 |
| Number of virtual orbitals | 403 |
| Standard InChI | InChI=1S/C23H19F3N4OS/c24-23(25,26)15-9-6-10-16(13-15)27-22(32)30-29-21(31)20-19(14-7-2-1-3-8-14)17-11-4-5-12-18(17)28-20/h1-13,20,27-28,30,32H,(H,29,31)/t20-/m0/s1 |
| Total Energy | -1869.298857 |
| Entropy | 3.024652D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1869.297913 |
| Standard InChI Key | InChIKey=NFCJHUWJAHJROC-FQEVSTJZSA-N |
| Final Isomeric SMILES | FC(F)(F)[C]1[CH][CH][CH][C]([CH]1)N[C](S)NNC(=O)[C@H]2N[C]3C=CC=CC3=C2[C]4[CH][CH][CH][CH][CH]4 |
| SMILES | S[C]([NH][C]1[CH][CH][CH][C]([CH]1)C(F)(F)F)NNC(=O)[C@H]1[NH][C]2[C](=C1[C]1[CH][CH][CH][CH][CH]1)[CH]=[CH][CH]=[CH]2 |
| Gibbs energy | -1869.388093 |
| Thermal correction to Energy | 0.432333 |
| Thermal correction to Enthalpy | 0.433277 |
| Thermal correction to Gibbs energy | 0.343096 |
