GENERAL INFO

Title: dimepiperate_CONF25_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/369598
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: -1112.69646788 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5623 1.1931 -1.6754 2.5829

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.2801 -118.4925 -117.7828 -1.5831 1.4108 2.6078

JOB |

Energies

Energy Value Units
SCF Done: -1112.69646788 Eh
Zero-point correction 0.335117 Eh
Thermal correction to Energy 0.352529 Eh
Thermal correction to Enthalpy 0.353473 Eh
Thermal correction to Gibbs Free Energy 0.288682 Eh
Sum of electronic and zero-point Energies -1112.361351 Eh
Sum of electronic and thermal Energies -1112.343939 Eh
Sum of electronic and thermal Enthalpies -1112.342994 Eh
Sum of electronic and thermal Free Energies -1112.407786 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5623 1.1931 -1.6754 2.5829

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.2801 -118.4925 -117.7828 -1.5831 1.4108 2.6078

JOB |

Energies

Energy Value Units
SCF Done: -1112.69646788 Eh

Energy Value Units
HF -1112.6964679 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5623 1.1931 -1.6754 2.5829

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.2801 -118.4925 -117.7828 -1.5831 1.4108 2.6078

JOB |

Energies

Energy Value Units
SCF Done: -1112.69646788 Eh

Energy Value Units
HF -1112.6964679 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5623 1.1931 -1.6754 2.5829

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.2801 -118.4925 -117.7828 -1.5831 1.4108 2.6078

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1112.74874551 Eh

Energy Value Units
HF -1112.7487455 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5342 1.1124 -1.6682 2.5247

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.1662 -118.2734 -117.6751 -1.5131 1.3072 2.5639

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