GENERAL INFO

Title: Butocarboxim_CONF4_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388765
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C7H14N2O4S
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

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent n-Octanol
Eps= 9.862900
Eps(inf)= 2.043470

JOB |

Energies

Energy Value Units
SCF Done: -1083.96370123 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7703 3.4900 2.1323 7.9097

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.8192 -82.2896 -96.0516 -5.8878 -16.8882 -6.1799

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Energies

Energy Value Units
SCF Done: -1083.96370123 Eh
Zero-point correction 0.220866 Eh
Thermal correction to Energy 0.237957 Eh
Thermal correction to Enthalpy 0.238901 Eh
Thermal correction to Gibbs Free Energy 0.174562 Eh
Sum of electronic and zero-point Energies -1083.742836 Eh
Sum of electronic and thermal Energies -1083.725744 Eh
Sum of electronic and thermal Enthalpies -1083.724800 Eh
Sum of electronic and thermal Free Energies -1083.789139 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7703 3.4900 2.1323 7.9097

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.8192 -82.2896 -96.0516 -5.8878 -16.8882 -6.1799

JOB |

Energies

Energy Value Units
SCF Done: -1083.96370123 Eh

Energy Value Units
HF -1083.9637012 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7703 3.4900 2.1323 7.9097

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.8192 -82.2896 -96.0516 -5.8878 -16.8882 -6.1799

JOB |

Energies

Energy Value Units
SCF Done: -1083.96370123 Eh

Energy Value Units
HF -1083.9637012 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7703 3.4900 2.1323 7.9097

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.8192 -82.2896 -96.0516 -5.8878 -16.8882 -6.1799

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1084.05397051 Eh

Energy Value Units
HF -1084.0539705 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4260 3.5197 2.2372 7.6607

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.3703 -82.0557 -95.1958 -6.1051 -16.7246 -5.8851

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