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Please check how HFSS calculate the S-parameter.
As far as I remember, HFSS computes the S-parameter and
the other parameters like Z and Y are converted from the
S-parameter. Therefore I guess hfss does not do any
calculations mentioned above.
If you have a look at the transfer matrix like S12, you will see a peak at a certain frequency.
That is the resonant frequency. The boundary condition depends on what you are solving.
You have three options, 1) perfect electric wall,2) perfect magnetic wall, 3) absorbing boundary condition...
If you define a source with sin(wt), you have to simulate for some periods and wait until it converges.
You can obtain the harmonic fields by taking the fft of the latter part (more than a period after convergence).