Title: | 000112706 |

Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/87939 |

Program: | Gaussian 09 EM64L-G09RevD.01 |

Author: | Central, ioChem-BD |

Formula: | C 20 H 15 Cl 1 N 1 S 1 |

Calculation type: | Geometry optimization Minimum |

Method(s): | RPBEPBE |

Temperature | 298.150 K |

Pressure | 1.00000 atm |

Charge / Multiplicity: | 1 1 |

Full point group | C1 | NOp | 1 |

Energy | Value | Units |
---|---|---|

SCF Done: | -1682.49725452 | Eh |

X | Y | Z | Total |
---|---|---|---|

-0.0103 | -0.0642 | -1.3658 | 1.3673 |

XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|

-42.5121 | -121.6567 | -143.3025 | 2.7815 | 3.9436 | -0.8880 |

Energy | Value | Units |
---|---|---|

SCF Done: | -1682.49729228 | Eh |

Zero-point correction | 0.290703 | Eh |

Thermal correction to Energy | 0.309613 | Eh |

Thermal correction to Enthalpy | 0.310557 | Eh |

Thermal correction to Gibbs Free Energy | 0.242450 | Eh |

Sum of electronic and zero-point Energies | -1682.206589 | Eh |

Sum of electronic and thermal Energies | -1682.187679 | Eh |

Sum of electronic and thermal Enthalpies | -1682.186735 | Eh |

Sum of electronic and thermal Free Energies | -1682.254842 | Eh |

Selected frequency :

X | Y | Z | Total |
---|---|---|---|

-0.5029 | 0.3720 | 1.8873 | 1.9882 |

XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|

-42.4062 | -121.6743 | -142.9551 | 0.8950 | 4.1385 | -0.2359 |