GENERAL INFO

Title: dimepiperate_CONF2_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/369599
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C15H21NOS
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP TD-FC - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1112.69646786 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5619 1.1934 -1.6759 2.5831

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.2823 -118.4927 -117.7813 1.5845 -1.4069 2.6090

JOB |

Energies

Energy Value Units
SCF Done: -1112.69646786 Eh
Zero-point correction 0.335116 Eh
Thermal correction to Energy 0.352529 Eh
Thermal correction to Enthalpy 0.353473 Eh
Thermal correction to Gibbs Free Energy 0.288674 Eh
Sum of electronic and zero-point Energies -1112.361352 Eh
Sum of electronic and thermal Energies -1112.343939 Eh
Sum of electronic and thermal Enthalpies -1112.342995 Eh
Sum of electronic and thermal Free Energies -1112.407793 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5619 1.1934 -1.6759 2.5831

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.2823 -118.4927 -117.7813 1.5845 -1.4069 2.6090

JOB |

Energies

Energy Value Units
SCF Done: -1112.69646786 Eh

Energy Value Units
HF -1112.6964679 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5619 1.1934 -1.6759 2.5831

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.2823 -118.4927 -117.7813 1.5845 -1.4069 2.6090

JOB |

Energies

Energy Value Units
SCF Done: -1112.69646786 Eh

Energy Value Units
HF -1112.6964679 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5619 1.1934 -1.6759 2.5831

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.2823 -118.4927 -117.7813 1.5845 -1.4069 2.6090

Final Excitation Energies

no. Type Energy (eV) Wavelength (nm) Osc. s^2 Orbitals

JOB |

Energies

Energy Value Units
SCF Done: -1112.74874496 Eh

Energy Value Units
HF -1112.748745 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5339 1.1127 -1.6686 2.5249

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.1683 -118.2737 -117.6737 1.5145 -1.3035 2.5651

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