Raw data for: "Sulfur isotopic composition of gas-phase organic sulfur compounds provides insights into the thermal maturation of organic-rich rocks" to be published in Geochimica et Cosmochimica Acta

All experimental and ab-intio calculated data is supplied in the attached file. First, the reader can find the first three tables provided in the published paper (Table 1-3). Afterward, additional data is provided, which in the text is referred as supplementary.

Tables S1-S5 are the optimized coordinates for molecular structures obtained by ab-initio quantum calculations as described in the paper. Table S6 shows the vibrational temperatures obtained from the Gaussian 09 program and used to calculate the equilibrium constants for the equilibrium isotopic effect between the different organic sulfur compounds used in the study and co-existing H2S and given in table S7. Table S8 contains the amount of the major gas composition in the rock used for the experiment.