GENERAL INFO

Title: dimepiperate_CONF5_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/369597
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: -1112.69646787 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5619 1.1934 -1.6756 2.5829

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.2815 -118.4939 -117.7816 1.5834 -1.4098 2.6082

JOB |

Energies

Energy Value Units
SCF Done: -1112.69646787 Eh
Zero-point correction 0.335117 Eh
Thermal correction to Energy 0.352529 Eh
Thermal correction to Enthalpy 0.353474 Eh
Thermal correction to Gibbs Free Energy 0.288681 Eh
Sum of electronic and zero-point Energies -1112.361351 Eh
Sum of electronic and thermal Energies -1112.343938 Eh
Sum of electronic and thermal Enthalpies -1112.342994 Eh
Sum of electronic and thermal Free Energies -1112.407787 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5619 1.1934 -1.6756 2.5829

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.2815 -118.4939 -117.7816 1.5834 -1.4098 2.6082

JOB |

Energies

Energy Value Units
SCF Done: -1112.69646787 Eh

Energy Value Units
HF -1112.6964679 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5619 1.1934 -1.6756 2.5829

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.2815 -118.4939 -117.7816 1.5834 -1.4098 2.6082

JOB |

Energies

Energy Value Units
SCF Done: -1112.69646787 Eh

Energy Value Units
HF -1112.6964679 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5619 1.1934 -1.6756 2.5829

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.2815 -118.4939 -117.7816 1.5834 -1.4098 2.6082

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1112.74874583 Eh

Energy Value Units
HF -1112.7487458 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5338 1.1127 -1.6684 2.5247

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.1676 -118.2747 -117.6740 1.5134 -1.3062 2.5643

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