| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc(cc1F)N2C[C@H](CC2=O)C(=O)N(C)Cc3[nH]c(=O)c4c(n3)ccs4 |
| Molar mass | 414.11619 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.62868 |
| Number of basis functions | 477 |
| Zero Point Vibrational Energy | 0.401332 |
| InChI | InChI=1/C20H19FN4O3S/c1-11-3-4-13(8-14(11)21)25-9-12(7-17(25)26)20(28)24(2)10-16-22-15-5-6-29-18(15)19(27)23-16/h3-6,8,12H,7,9-10H2,1-2H3,(H,22,23,27)/t12-/m0/s1/f/h23H |
| Number of occupied orbitals | 108 |
| Energy at 0K | -1707.422434 |
| Input SMILES | O=C(N(Cc1nc2ccsc2c(=O)[nH]1)C)[C@H]1CC(=O)N(C1)c1ccc(c(c1)F)C |
| Number of orbitals | 477 |
| Number of virtual orbitals | 369 |
| Standard InChI | InChI=1S/C20H19FN4O3S/c1-11-3-4-13(8-14(11)21)25-9-12(7-17(25)26)20(28)24(2)10-16-22-15-5-6-29-18(15)19(27)23-16/h3-6,8,12H,7,9-10H2,1-2H3,(H,22,23,27)/t12-/m0/s1 |
| Total Energy | -1707.398148 |
| Entropy | 2.801811D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1707.397204 |
| Standard InChI Key | InChIKey=DNBYSDFCSLPSOK-LBPRGKRZSA-N |
| Final Isomeric SMILES | C[C]1[CH][CH][C]([CH][C]1F)N2C[C@H](CC2=O)C(=O)N(C)CC3=N[C]4C=CS[C]4C(=O)N3 |
| SMILES | O=C(N(CC1=N[C]2[C](C(=O)N1)S[CH]=[CH]2)C)[C@H]1CC(=O)N(C1)[C]1[CH][CH][C]([C]([CH]1)F)C |
| Gibbs energy | -1707.48074 |
| Thermal correction to Energy | 0.425617 |
| Thermal correction to Enthalpy | 0.426561 |
| Thermal correction to Gibbs energy | 0.343026 |
