| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1cc(n(n1)CC(=O)Nc2cc(ccc2[N-]S(=O)(=O)c3ccccc3F)Cl)C |
| Molar mass | 435.06939 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.93044 |
| Number of basis functions | 477 |
| Zero Point Vibrational Energy | 0.367114 |
| InChI | InChI=1/C19H17ClFN4O3S/c1-12-9-13(2)25(23-12)11-19(26)22-17-10-14(20)7-8-16(17)24-29(27,28)18-6-4-3-5-15(18)21/h3-10H,11H2,1-2H3,(H,22,26)/f/h22H |
| Number of occupied orbitals | 113 |
| Energy at 0K | -2127.811126 |
| Input SMILES | O=C(Cn1nc(cc1C)C)Nc1cc(Cl)ccc1[N-]S(=O)(=O)c1ccccc1F |
| Number of orbitals | 477 |
| Number of virtual orbitals | 364 |
| Standard InChI | InChI=1S/C19H17ClFN4O3S/c1-12-9-13(2)25(23-12)11-19(26)22-17-10-14(20)7-8-16(17)24-29(27,28)18-6-4-3-5-15(18)21/h3-10H,11H2,1-2H3,(H,22,26) |
| Total Energy | -2127.785925 |
| Entropy | 2.908402D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2127.784981 |
| Standard InChI Key | InChIKey=BXNUKCFOCRCBHN-UHFFFAOYSA-N |
| Final Isomeric SMILES | C[C]1[CH][C](C)N(CC(=O)N[C]2[CH][C](Cl)[CH][CH][C]2[N][S]([O])(=O)[C]3[CH][CH][CH][CH][C]3F)[N]1 |
| SMILES | O=C(N[C]1[CH][C]([CH][CH][C]1[N][S@@]([O])(=O)[C]1[CH][CH][CH][CH][C]1F)Cl)C[N]1[N][C]([CH][C]1C)C |
| Gibbs energy | -2127.871695 |
| Thermal correction to Energy | 0.392314 |
| Thermal correction to Enthalpy | 0.393259 |
| Thermal correction to Gibbs energy | 0.306545 |
