GENERAL INFO

Title: Butocarboxim_CONF6_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388764
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C7H14N2O2S
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: -933.516689263 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5210 3.2262 3.6506 6.0110

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.6307 -74.6867 -79.6555 -17.3648 -9.3952 -2.2799

JOB |

Energies

Energy Value Units
SCF Done: -933.516689263 Eh
Zero-point correction 0.212157 Eh
Thermal correction to Energy 0.227528 Eh
Thermal correction to Enthalpy 0.228472 Eh
Thermal correction to Gibbs Free Energy 0.167706 Eh
Sum of electronic and zero-point Energies -933.304532 Eh
Sum of electronic and thermal Energies -933.289162 Eh
Sum of electronic and thermal Enthalpies -933.288217 Eh
Sum of electronic and thermal Free Energies -933.348983 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5210 3.2262 3.6506 6.0110

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.6308 -74.6867 -79.6556 -17.3648 -9.3952 -2.2799

JOB |

Energies

Energy Value Units
SCF Done: -933.516689263 Eh

Energy Value Units
HF -933.5166893 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5210 3.2262 3.6506 6.0110

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.6307 -74.6867 -79.6555 -17.3648 -9.3952 -2.2799

JOB |

Energies

Energy Value Units
SCF Done: -933.516689263 Eh

Energy Value Units
HF -933.5166893 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5210 3.2262 3.6506 6.0110

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.6307 -74.6867 -79.6555 -17.3648 -9.3952 -2.2799

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -933.558487471 Eh

Energy Value Units
HF -933.5584875 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5595 3.1440 3.5744 5.9440

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.3958 -74.4306 -79.3836 -17.0574 -9.2453 -2.1766

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