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

Other names |
---|

β-Thiopseudourea; 2-Thiopseudourea; 2-Thiourea; Isothiourea; Pseudothiourea; Pseudourea, 2-thio-; Rcra waste number U219; Sulourea; Thiocarbamide; Thiocarbonic acid diamide; Thiomocovina; Thiourea; Thiuronium; THU; Urea, 2-thio-; USAF ek-497; Tsizp 34; UN 2877; Urea, thio-; beta-Thiopseudourea; |

INChI |
---|

InChI=1/CH4N2S/c2-1(3)4/h(H4,2,3,4) |

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 | x | ||

Enthalpy 0K | ||||

Energy 0K | 232 | |||

Energy 298.15K | 202 | |||

Atomization Enthalpy 298.15K | x | 195 | x | |

Atomization Enthalpy 0K | 200 | |||

Entropy (298.15K) | 184 | |||

Entropy at any temperature | 184 | |||

Integrated Heat Capacity | 184 | |||

Heat Capacity (Cp) | 184 | |||

Nuclear Repulsion Energy | 201 | |||

HOMO-LUMO Energies | 195 | |||

Barriers to Internal Rotation | 0 | |||

Geometries | Cartesians | 182 | ||

Internal Coordinates | 182 | |||

Products of moments of inertia | x | 187 | x | |

Rotational Constants | x | 192 | x | |

Point Group | 193 | |||

Vibrations | Vibrational Frequencies | 188 | ||

Vibrational Intensities | 187 | |||

Zero-point energies | 188 | |||

Vibrational scaling factors | ||||

Anharmonic frequencies and constants | 2 | |||

Electronic States | Electronic states | x | 0 | |

Electrostatics | Atom charges | 155 | ||

Dipole | 157 | |||

Quadrupole | 150 | |||

Polarizability | 137 | |||

Other results | Spin | 0 | ||

Number of basis functions | 6 | |||

Diagnostics | 5 | |||

Conformations | 1 |