| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@H]1CCc2c(cc(s2)C(=O)NNC(=O)CN3C(=O)[C@](NC3=O)(C)c4ccc(cc4)F)C1 |
| Molar mass | 458.14241 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.414 |
| Number of basis functions | 530 |
| Zero Point Vibrational Energy | 0.466834 |
| InChI | InChI=1/C22H23FN4O4S/c1-12-3-8-16-13(9-12)10-17(32-16)19(29)26-25-18(28)11-27-20(30)22(2,24-21(27)31)14-4-6-15(23)7-5-14/h4-7,10,12H,3,8-9,11H2,1-2H3,(H,24,31)(H,25,28)(H,26,29)/t12-,22-/m0/s1/f/h24-26H |
| Number of occupied orbitals | 120 |
| Energy at 0K | -1860.289721 |
| Input SMILES | O=C(CN1C(=O)N[C@@](C1=O)(C)c1ccc(cc1)F)NNC(=O)c1sc2c(c1)C[C@H](CC2)C |
| Number of orbitals | 530 |
| Number of virtual orbitals | 410 |
| Standard InChI | InChI=1S/C22H23FN4O4S/c1-12-3-8-16-13(9-12)10-17(32-16)19(29)26-25-18(28)11-27-20(30)22(2,24-21(27)31)14-4-6-15(23)7-5-14/h4-7,10,12H,3,8-9,11H2,1-2H3,(H,24,31)(H,25,28)(H,26,29)/t12-,22-/m0/s1 |
| Total Energy | -1860.261857 |
| Entropy | 3.105987D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1860.260913 |
| Standard InChI Key | InChIKey=UGOTVIMCXCVMQU-YTEVENLXSA-N |
| Final Isomeric SMILES | C[C@H]1CCc2sc(cc2C1)C(=O)NNC(=O)CN3C(=O)N[C@@](C)([C]4[CH][CH][C](F)[CH][CH]4)C3=O |
| SMILES | O=C(CN1C(=O)N[C@@](C1=O)(C)[C]1[CH][CH][C]([CH][CH]1)F)NNC(=O)C1=[CH][C]2=C(S1)CC[C@@H](C2)C |
| Gibbs energy | -1860.353518 |
| Thermal correction to Energy | 0.494698 |
| Thermal correction to Enthalpy | 0.495642 |
| Thermal correction to Gibbs energy | 0.403037 |
