GENERAL INFO

Title: Methomyl_CONF1_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388217
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C5H10N2O2S
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: -854.857140566 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0314 5.4271 -0.0005 6.7606

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.2701 -60.6309 -68.2852 -14.3226 0.0034 0.0007

JOB |

Energies

Energy Value Units
SCF Done: -854.857140566 Eh
Zero-point correction 0.155699 Eh
Thermal correction to Energy 0.167386 Eh
Thermal correction to Enthalpy 0.168331 Eh
Thermal correction to Gibbs Free Energy 0.116790 Eh
Sum of electronic and zero-point Energies -854.701441 Eh
Sum of electronic and thermal Energies -854.689754 Eh
Sum of electronic and thermal Enthalpies -854.688810 Eh
Sum of electronic and thermal Free Energies -854.740350 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0314 5.4271 -0.0005 6.7606

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.2701 -60.6309 -68.2852 -14.3226 0.0034 0.0007

JOB |

Energies

Energy Value Units
SCF Done: -854.857140566 Eh

Energy Value Units
HF -854.8571406 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0314 5.4271 -0.0005 6.7606

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.2701 -60.6309 -68.2852 -14.3226 0.0034 0.0007

JOB |

Energies

Energy Value Units
SCF Done: -854.857140566 Eh

Energy Value Units
HF -854.8571406 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0314 5.4271 -0.0005 6.7606

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.2701 -60.6309 -68.2852 -14.3226 0.0034 0.0007

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -854.895689439 Eh

Energy Value Units
HF -854.8956894 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0610 5.3336 -0.0005 6.7036

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.0550 -60.2995 -67.9974 -13.9548 0.0032 0.0008

Report data Creative Commons License
This HTML file Creative Commons License