| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@H](C(=O)Nc1ccc(cc1)OC(F)F)OC(=O)C2=NN(C(=O)CC2)[C@H]3CCS(=O)(=O)C3 |
| Molar mass | 473.10683 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.20038 |
| Number of basis functions | 526 |
| Zero Point Vibrational Energy | 0.43841 |
| InChI | InChI=1/C19H21F2N3O7S/c1-11(17(26)22-12-2-4-14(5-3-12)31-19(20)21)30-18(27)15-6-7-16(25)24(23-15)13-8-9-32(28,29)10-13/h2-5,11,13,19H,6-10H2,1H3,(H,22,26)/t11-,13+/m1/s1/f/h22H |
| Number of occupied orbitals | 123 |
| Energy at 0K | -2015.021804 |
| Input SMILES | FC(Oc1ccc(cc1)NC(=O)[C@H](OC(=O)C1=NN(C(=O)CC1)[C@H]1CCS(=O)(=O)C1)C)F |
| Number of orbitals | 526 |
| Number of virtual orbitals | 403 |
| Standard InChI | InChI=1S/C19H21F2N3O7S/c1-11(17(26)22-12-2-4-14(5-3-12)31-19(20)21)30-18(27)15-6-7-16(25)24(23-15)13-8-9-32(28,29)10-13/h2-5,11,13,19H,6-10H2,1H3,(H,22,26)/t11-,13+/m1/s1 |
| Total Energy | -2014.993781 |
| Entropy | 3.178668D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2014.992836 |
| Standard InChI Key | InChIKey=CYJSUHQSFUUGGT-YPMHNXCESA-N |
| Final Isomeric SMILES | C[C@@H](OC(=O)C1=NN([C@H]2CC[S]([O])(=O)C2)C(=O)CC1)C(=O)N[C]3[CH][CH][C]([CH][CH]3)OC(F)F |
| SMILES | FC(O[C]1[CH][CH][C]([CH][CH]1)NC(=O)[C@H](OC(=O)C1=NN(C(=O)CC1)[C@H]1CC[S@@](=O)([O])C1)C)F |
| Gibbs energy | -2015.087608 |
| Thermal correction to Energy | 0.466434 |
| Thermal correction to Enthalpy | 0.467378 |
| Thermal correction to Gibbs energy | 0.372606 |
