GENERAL INFO

Title: Butocarboxim_CONF4_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388761
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 Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -933.514723518 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7217 3.4840 3.9974 6.4783

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.6963 -74.4269 -79.5475 -17.8078 -10.9247 -2.4591

JOB |

Energies

Energy Value Units
SCF Done: -933.514723518 Eh
Zero-point correction 0.212283 Eh
Thermal correction to Energy 0.227625 Eh
Thermal correction to Enthalpy 0.228569 Eh
Thermal correction to Gibbs Free Energy 0.168276 Eh
Sum of electronic and zero-point Energies -933.302440 Eh
Sum of electronic and thermal Energies -933.287099 Eh
Sum of electronic and thermal Enthalpies -933.286154 Eh
Sum of electronic and thermal Free Energies -933.346447 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7217 3.4840 3.9974 6.4783

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.6963 -74.4269 -79.5475 -17.8078 -10.9247 -2.4591

JOB |

Energies

Energy Value Units
SCF Done: -933.514723518 Eh

Energy Value Units
HF -933.5147235 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7217 3.4840 3.9974 6.4783

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.6963 -74.4269 -79.5475 -17.8078 -10.9247 -2.4591

JOB |

Energies

Energy Value Units
SCF Done: -933.514723518 Eh

Energy Value Units
HF -933.5147235 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7217 3.4840 3.9974 6.4783

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.6963 -74.4269 -79.5475 -17.8078 -10.9247 -2.4591

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -933.556301356 Eh

Energy Value Units
HF -933.5563014 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7616 3.4060 3.9242 6.4148

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.4844 -74.1561 -79.2665 -17.5389 -10.7719 -2.3552

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