| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc(c(c1)CN(c2cccc(c2)Cl)S(=O)(=O)c3cccn4c3nnc4)F |
| Molar mass | 416.051 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.65235 |
| Number of basis functions | 456 |
| Zero Point Vibrational Energy | 0.33051 |
| InChI | InChI=1/C19H14ClFN4O2S/c20-15-6-3-7-16(11-15)25(12-14-5-1-2-8-17(14)21)28(26,27)18-9-4-10-24-13-22-23-19(18)24/h1-11,13H,12H2 |
| Number of occupied orbitals | 107 |
| Energy at 0K | -2051.145951 |
| Input SMILES | Clc1cccc(c1)N(S(=O)(=O)c1cccn2c1nnc2)Cc1ccccc1F |
| Number of orbitals | 456 |
| Number of virtual orbitals | 349 |
| Standard InChI | InChI=1S/C19H14ClFN4O2S/c20-15-6-3-7-16(11-15)25(12-14-5-1-2-8-17(14)21)28(26,27)18-9-4-10-24-13-22-23-19(18)24/h1-11,13H,12H2 |
| Total Energy | -2051.124585 |
| Entropy | 2.566393D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2051.12364 |
| Standard InChI Key | InChIKey=ZQBVJOYLVDFYEM-UHFFFAOYSA-N |
| Final Isomeric SMILES | F[C]1[CH][CH][CH][CH][C]1CN([C]2[CH][CH][CH][C](Cl)[CH]2)[S](=O)(=O)C3=CC=CN4C=N[N][C]34 |
| SMILES | Cl[C]1[CH][CH][CH][C]([CH]1)N(S(=O)(=O)[C]1=[CH][CH]=CN2[C]1[N][N]=C2)C[C]1[CH][CH][CH][CH][C]1F |
| Gibbs energy | -2051.200157 |
| Thermal correction to Energy | 0.351877 |
| Thermal correction to Enthalpy | 0.352821 |
| Thermal correction to Gibbs energy | 0.276304 |
