| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1cc(ccc1CS(=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 | 8.86213 |
| Number of basis functions | 543 |
| Zero Point Vibrational Energy | 0.429477 |
| InChI | InChI=1/C19H20FN4O7S2/c20-13-5-3-12(4-6-13)11-32(26,27)19-24-23-17(31-19)2-1-9-21-33(28,29)14-7-8-15-16(10-14)30-18(25)22-15/h3-8,10,17,19,23-24H,1-2,9,11H2,(H,21,28,29)/t17-,19+/m1/s1/f/h21H |
| Number of occupied orbitals | 130 |
| Energy at 0K | -2366.870068 |
| Input SMILES | Fc1ccc(cc1)CS(=O)(=O)[C@H]1NN[C@H](O1)CCCNS(=O)(=O)c1ccc2c(c1)oc(n2)[O-] |
| Number of orbitals | 543 |
| Number of virtual orbitals | 413 |
| Standard InChI | InChI=1S/C19H20FN4O7S2/c20-13-5-3-12(4-6-13)11-32(26,27)19-24-23-17(31-19)2-1-9-21-33(28,29)14-7-8-15-16(10-14)30-18(25)22-15/h3-8,10,17,19,23-24H,1-2,9,11H2,(H,21,28,29)/t17-,19+/m1/s1 |
| Total Energy | -2366.842446 |
| Entropy | 3.167768D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2366.841502 |
| Standard InChI Key | InChIKey=IHOMXLYMTUQGCR-MJGOQNOKSA-N |
| Final Isomeric SMILES | [O][S](=O)(C[C]1[CH][CH][C](F)[CH][CH]1)[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 | F[C]1[CH][CH][C]([CH][CH]1)C[S@]([O])(=O)[C@H]1NN[C@H](O1)CCCN[S@]([O])(=O)[C]1[CH][CH][C]2[C]([CH]1)O[C]([N]2)=O |
| Gibbs energy | -2366.935949 |
| Thermal correction to Energy | 0.4571 |
| Thermal correction to Enthalpy | 0.458044 |
| Thermal correction to Gibbs energy | 0.363597 |
