| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCNS(=O)(=O)c1ccc(cc1)NC(=O)CSc2nc([nH]n2)N/N=C/c3ccccc3F |
| Molar mass | 477.10531 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.85317 |
| Number of basis functions | 528 |
| Zero Point Vibrational Energy | 0.422738 |
| InChI | InChI=1/C19H20FN7O3S2/c1-2-22-32(29,30)15-9-7-14(8-10-15)23-17(28)12-31-19-24-18(26-27-19)25-21-11-13-5-3-4-6-16(13)20/h3-11,22H,2,12H2,1H3,(H,23,28)(H2,24,25,26,27)/b21-11+/f/h23,25-26H |
| Number of occupied orbitals | 124 |
| Energy at 0K | -2230.783914 |
| Input SMILES | CCNS(=O)(=O)c1ccc(cc1)NC(=O)CSc1n[nH]c(n1)N/N=C/c1ccccc1F |
| Number of orbitals | 528 |
| Number of virtual orbitals | 404 |
| Standard InChI | InChI=1S/C19H20FN7O3S2/c1-2-22-32(29,30)15-9-7-14(8-10-15)23-17(28)12-31-19-24-18(26-27-19)25-21-11-13-5-3-4-6-16(13)20/h3-11,22H,2,12H2,1H3,(H,23,28)(H2,24,25,26,27)/b21-11+ |
| Total Energy | -2230.75476 |
| Entropy | 3.317692D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2230.753816 |
| Standard InChI Key | InChIKey=BMABDZSOAGJKMA-SRZZPIQSSA-N |
| Final Isomeric SMILES | CCN[S](=O)(=O)[C]1[CH][CH][C]([CH][CH]1)NC(=O)CS[C]2[N]N[C]([N]2)N\N=C\[C]3[CH][CH][CH][CH][C]3F |
| SMILES | CCNS(=O)(=O)[C]1[CH][CH][C]([CH][CH]1)NC(=O)CS[C]1[N]N[C]([N]1)N/N=C/[C]1[CH][CH][CH][CH][C]1F |
| Gibbs energy | -2230.852733 |
| Thermal correction to Energy | 0.451892 |
| Thermal correction to Enthalpy | 0.452836 |
| Thermal correction to Gibbs energy | 0.353918 |
