| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@H](C(=O)Nc1ccccc1C(F)(F)F)Sc2nnc(n2C[C@H]3CCCO3)CCC(=O)N |
| Molar mass | 471.1552 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.81563 |
| Number of basis functions | 532 |
| Zero Point Vibrational Energy | 0.475487 |
| InChI | InChI=1/C20H24F3N5O3S/c1-12(18(30)25-15-7-3-2-6-14(15)20(21,22)23)32-19-27-26-17(9-8-16(24)29)28(19)11-13-5-4-10-31-13/h2-3,6-7,12-13H,4-5,8-11H2,1H3,(H2,24,29)(H,25,30)/t12-,13-/m1/s1/f/h25H,24H2 |
| Number of occupied orbitals | 123 |
| Energy at 0K | -1963.557448 |
| Input SMILES | NC(=O)CCc1nnc(n1C[C@H]1CCCO1)S[C@@H](C(=O)Nc1ccccc1C(F)(F)F)C |
| Number of orbitals | 532 |
| Number of virtual orbitals | 409 |
| Standard InChI | InChI=1S/C20H24F3N5O3S/c1-12(18(30)25-15-7-3-2-6-14(15)20(21,22)23)32-19-27-26-17(9-8-16(24)29)28(19)11-13-5-4-10-31-13/h2-3,6-7,12-13H,4-5,8-11H2,1H3,(H2,24,29)(H,25,30)/t12-,13-/m1/s1 |
| Total Energy | -1963.527592 |
| Entropy | 3.416669D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1963.526648 |
| Standard InChI Key | InChIKey=WDEOPZKRBHGQGA-CHWSQXEVSA-N |
| Final Isomeric SMILES | C[C@@H](S[C]1[N][N][C](CCC(N)=O)N1C[C@H]2CCCO2)C(=O)N[C]3[CH][CH][CH][CH][C]3C(F)(F)F |
| SMILES | NC(=O)CC[C]1[N][N][C](N1C[C@H]1CCCO1)S[C@@H](C(=O)N[C]1[CH][CH][CH][CH][C]1C(F)(F)F)C |
| Gibbs energy | -1963.628516 |
| Thermal correction to Energy | 0.505343 |
| Thermal correction to Enthalpy | 0.506287 |
| Thermal correction to Gibbs energy | 0.404419 |
