Title: | 000108721 |

Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/85799 |

Program: | Gaussian 09 EM64L-G09RevD.01 |

Author: | Central, ioChem-BD |

Formula: | C 14 H 24 Cl 1 N 5 S 1 |

Calculation type: | Geometry optimization Minimum |

Method(s): | RPBEPBE |

Temperature | 298.150 K |

Pressure | 1.00000 atm |

Charge / Multiplicity: | 0 1 |

Full point group | C1 | NOp | 1 |

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

SCF Done: | -1678.49037343 | Eh |

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

-1.7999 | 4.4684 | 2.5482 | 5.4497 |

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

-123.7740 | -152.6044 | -141.7505 | 11.0533 | 0.0581 | -3.6344 |

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

SCF Done: | -1678.49029608 | Eh |

Zero-point correction | 0.371442 | Eh |

Thermal correction to Energy | 0.395000 | Eh |

Thermal correction to Enthalpy | 0.395944 | Eh |

Thermal correction to Gibbs Free Energy | 0.317750 | Eh |

Sum of electronic and zero-point Energies | -1678.118854 | Eh |

Sum of electronic and thermal Energies | -1678.095296 | Eh |

Sum of electronic and thermal Enthalpies | -1678.094352 | Eh |

Sum of electronic and thermal Free Energies | -1678.172546 | Eh |

Selected frequency :

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

1.4607 | -4.9309 | 1.8049 | 5.4502 |

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

-122.7325 | -151.5628 | -140.5050 | 8.7105 | 2.1532 | 0.7091 |