| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc2=N/C(=N\S(=O)(=O)c3ccc(cc3)F)/[C@H]([NH+]=c2c1)Nc4cccc(c4)C(F)(F)F |
| Molar mass | 463.08519 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 7.33477 |
| Number of basis functions | 514 |
| Zero Point Vibrational Energy | 0.365413 |
| InChI | InChI=1/C21H15F4N4O2S/c22-14-8-10-16(11-9-14)32(30,31)29-20-19(27-17-6-1-2-7-18(17)28-20)26-15-5-3-4-13(12-15)21(23,24)25/h1-12,19,26-27H/t19-/m0/s1 |
| Number of occupied orbitals | 118 |
| Energy at 0K | -1966.054275 |
| Input SMILES | Fc1ccc(cc1)S(=O)(=O)/N=C/1\N=c2ccccc2=[NH+][C@@H]1Nc1cccc(c1)C(F)(F)F |
| Number of orbitals | 514 |
| Number of virtual orbitals | 396 |
| Standard InChI | InChI=1S/C21H15F4N4O2S/c22-14-8-10-16(11-9-14)32(30,31)29-20-19(27-17-6-1-2-7-18(17)28-20)26-15-5-3-4-13(12-15)21(23,24)25/h1-12,19,26-27H/t19-/m0/s1 |
| Total Energy | -1966.02946 |
| Entropy | 2.877243D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1966.028516 |
| Standard InChI Key | InChIKey=ZCIVXXWETVRMOV-IBGZPJMESA-N |
| Final Isomeric SMILES | F[C]1[CH][CH][C]([CH][CH]1)[S](=O)(=O)N=C2N=C3C=CC=C[C]3N[C@@H]2N[C]4[CH][CH][CH][C]([CH]4)C(F)(F)F |
| SMILES | F[C]1[CH][CH][C]([CH][CH]1)S(=O)(=O)/N=C/1\N=C2C=CC=[CH][C]2[NH][C@@H]1N[C]1[CH][CH][CH][C]([CH]1)C(F)(F)F |
| Gibbs energy | -1966.114301 |
| Thermal correction to Energy | 0.390228 |
| Thermal correction to Enthalpy | 0.391172 |
| Thermal correction to Gibbs energy | 0.305387 |
