| Program: | TURBOMOLE 6.4 |
| Formula: | C 10 H 13 O 4 S 1 |
| Calculation type: | Geometry optimization |
| Method(s): | DFT (b-p, D3, ri-j, gridsize:m3) |
| Atom | x | y | z | BASIS SET | ||
|---|---|---|---|---|---|---|
| TYPE | (Primitive) / [Contracted] | |||||
| Symmetry group of the molecule | c1 |
| Symmetry operators: | |
| c1(z) |
| Charge | -1 |
| Multiplicity | 1 |
| -1.000000 |
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 275.619996 | -274.541693 | 1.078302 |
| y | 226.727060 | -228.023070 | -1.296010 |
| z | -2.328322 | 3.197751 | 0.869429 |
| μ [Debye] | 4.8215 |
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| xx | 7023.223145 | -7163.101946 | -139.878801 |
| yy | 1427.157609 | -1518.056542 | -90.898933 |
| zz | 25.673812 | -99.003644 | -73.329832 |
| xy | 1589.513997 | -1592.734352 | -3.220355 |
| xz | 54.100332 | -59.535047 | -5.434716 |
| yz | 52.872080 | -52.769266 | 0.102814 |
| 1/3 trace | -101.369188 |
| Anisotropy | 60.728784 |
| Serial | 1 |
| Label | a |
| Occupied orbitals | 61 |
| Secondary orbitals | 179 |
| Number of basis functions | 240 |
| Total energy b-p | -1087.507896468 | Eh |
| D3 Dispersion correction | -0.025810899 |