| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCOc1ccc2c(c1)sc(n2)NC(=O)CSc3nc([nH]n3)N/N=C/c4ccc(cc4)F |
| Molar mass | 471.09474 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.35766 |
| Number of basis functions | 524 |
| Zero Point Vibrational Energy | 0.398539 |
| InChI | InChI=1/C20H18FN7O2S2/c1-2-30-14-7-8-15-16(9-14)32-19(23-15)24-17(29)11-31-20-25-18(27-28-20)26-22-10-12-3-5-13(21)6-4-12/h3-10H,2,11H2,1H3,(H,23,24,29)(H2,25,26,27,28)/b22-10+/f/h24,26-27H |
| Number of occupied orbitals | 122 |
| Energy at 0K | -2192.720901 |
| Input SMILES | CCOc1ccc2c(c1)sc(n2)NC(=O)CSc1n[nH]c(n1)N/N=C/c1ccc(cc1)F |
| Number of orbitals | 524 |
| Number of virtual orbitals | 402 |
| Standard InChI | InChI=1S/C20H18FN7O2S2/c1-2-30-14-7-8-15-16(9-14)32-19(23-15)24-17(29)11-31-20-25-18(27-28-20)26-22-10-12-3-5-13(21)6-4-12/h3-10H,2,11H2,1H3,(H,23,24,29)(H2,25,26,27,28)/b22-10+ |
| Total Energy | -2192.693173 |
| Entropy | 3.220896D-04 |
| Number of imaginary frequencies | 1 |
| Enthalpy | -2192.692229 |
| Standard InChI Key | InChIKey=KQXQYNLFLDJFQC-LSHDLFTRSA-N |
| Final Isomeric SMILES | CCO[C]1[CH][CH][C]2N=C(NC(=O)CS[C]3[N]N[C]([N]3)N\N=C\[C]4[CH][CH][C](F)[CH][CH]4)S[C]2[CH]1 |
| SMILES | CCO[C]1[CH][CH][C]2[C]([CH]1)SC(=N2)NC(=O)CS[C]1[N]N[C]([N]1)N/N=C/[C]1[CH][CH][C]([CH][CH]1)F |
| Gibbs energy | -2192.78826 |
| Thermal correction to Energy | 0.426267 |
| Thermal correction to Enthalpy | 0.427211 |
| Thermal correction to Gibbs energy | 0.33118 |
