| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc(c(c1)CS(=O)(=O)[C@@H]2NN[C@@H](O2)CCCNS(=O)(=O)c3ccc4c(c3)oc(n4)[O-])F |
| Molar mass | 499.07575 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 8.26566 |
| Number of basis functions | 543 |
| Zero Point Vibrational Energy | 0.430079 |
| InChI | InChI=1/C19H20FN4O7S2/c20-14-5-2-1-4-12(14)11-32(26,27)19-24-23-17(31-19)6-3-9-21-33(28,29)13-7-8-15-16(10-13)30-18(25)22-15/h1-2,4-5,7-8,10,17,19,23-24H,3,6,9,11H2,(H,21,28,29)/t17-,19+/m0/s1/f/h21H |
| Number of occupied orbitals | 130 |
| Energy at 0K | -2366.876925 |
| Input SMILES | [O-]c1nc2c(o1)cc(cc2)S(=O)(=O)NCCC[C@H]1NN[C@H](O1)S(=O)(=O)Cc1ccccc1F |
| Number of orbitals | 543 |
| Number of virtual orbitals | 413 |
| Standard InChI | InChI=1S/C19H20FN4O7S2/c20-14-5-2-1-4-12(14)11-32(26,27)19-24-23-17(31-19)6-3-9-21-33(28,29)13-7-8-15-16(10-13)30-18(25)22-15/h1-2,4-5,7-8,10,17,19,23-24H,3,6,9,11H2,(H,21,28,29)/t17-,19+/m0/s1 |
| Total Energy | -2366.849396 |
| Entropy | 3.156398D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2366.848452 |
| Standard InChI Key | InChIKey=JWFFLURABWXRHL-PKOBYXMFSA-N |
| Final Isomeric SMILES | [O][S]([O])(C[C]1[CH][CH][CH][CH][C]1F)[C@@H]2NN[C@H](CCCN[S]([O])(=O)[C]3[CH][CH][C]4[N]C(=O)O[C]4[CH]3)O2 |
| SMILES | O=[C]1[N][C]2[C]([CH][C]([CH][CH]2)[S@@]([O])(=O)NCCC[C@H]2NN[C@H](O2)[S]([O])([O])C[C]2[CH][CH][CH][CH][C]2F)O1 |
| Gibbs energy | -2366.94256 |
| Thermal correction to Energy | 0.457608 |
| Thermal correction to Enthalpy | 0.458552 |
| Thermal correction to Gibbs energy | 0.364444 |
