GENERAL INFO

Title: dimepiperate_CONF1_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/369601
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
1.5617 1.1928 -1.6754 2.5824

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.2812 -118.4915 -117.7821 1.5842 -1.4112 2.6073

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 0.353474 Eh
Thermal correction to Gibbs Free Energy 0.288683 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 -1112.407785 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5617 1.1928 -1.6754 2.5824

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.2812 -118.4915 -117.7821 1.5842 -1.4112 2.6073

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
1.5617 1.1928 -1.6754 2.5824

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.2812 -118.4915 -117.7821 1.5842 -1.4112 2.6073

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
1.5617 1.1928 -1.6754 2.5824

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.2812 -118.4915 -117.7821 1.5842 -1.4112 2.6073

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1112.74874608 Eh

Energy Value Units
HF -1112.7487461 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5337 1.1121 -1.6682 2.5242

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.1673 -118.2725 -117.6745 1.5142 -1.3076 2.5634

Report data Creative Commons License
This HTML file Creative Commons License