## I.B.3. (II.A.2.) |

Other names |
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sulfate anion; sulfate; |

INChI |
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InChI=1S/H2O4S/c1-5(2,3)4/h(H2,1,2,3,4)/p-2 |

An "x" indicates that data is available. A number indicates how many calculations have been completed.

Property | Experiment | Calculated | Comparison | |
---|---|---|---|---|

Energies Entropies |
Enthalpy 298.15K | |||

Enthalpy 0K | ||||

Energy 0K | 203 | |||

Energy 298.15K | 175 | |||

Atomization Enthalpy 298.15K | 143 | |||

Atomization Enthalpy 0K | 143 | |||

Entropy (298.15K) | 169 | |||

Entropy at any temperature | 169 | |||

Integrated Heat Capacity | 169 | |||

Heat Capacity (Cp) | 169 | |||

Nuclear Repulsion Energy | 195 | |||

HOMO-LUMO Energies | 194 | |||

Barriers to Internal Rotation | 0 | |||

Geometries | Cartesians | 194 | ||

Internal Coordinates | 194 | |||

Products of moments of inertia | 189 | |||

Rotational Constants | 195 | |||

Point Group | 196 | |||

Vibrations | Vibrational Frequencies | 193 | ||

Vibrational Intensities | 191 | |||

Zero-point energies | 193 | |||

Vibrational scaling factors | ||||

Anharmonic frequencies and constants | ||||

Electronic States | Electronic states | x | 0 | |

Electrostatics | Atom charges | 105 | ||

Dipole | 117 | |||

Quadrupole | 115 | |||

Polarizability | 119 | |||

Other results | Spin | 0 | ||

Number of basis functions | 4 | |||

Diagnostics | 0 | |||

Conformations | 1 |