GENERAL INFO

Title: Ethiofencarb_CONF14_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388477
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C11H15NO2S
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: -1031.86842472 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4736 0.2281 2.8446 2.8928

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.1308 -95.7119 -99.9222 4.3755 8.7658 0.2690

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Energies

Energy Value Units
SCF Done: -1031.86842472 Eh
Zero-point correction 0.244718 Eh
Thermal correction to Energy 0.260703 Eh
Thermal correction to Enthalpy 0.261647 Eh
Thermal correction to Gibbs Free Energy 0.199793 Eh
Sum of electronic and zero-point Energies -1031.623707 Eh
Sum of electronic and thermal Energies -1031.607721 Eh
Sum of electronic and thermal Enthalpies -1031.606777 Eh
Sum of electronic and thermal Free Energies -1031.668632 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4736 0.2281 2.8446 2.8928

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.1308 -95.7119 -99.9222 4.3755 8.7658 0.2690

JOB |

Energies

Energy Value Units
SCF Done: -1031.86842472 Eh

Energy Value Units
HF -1031.8684247 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4736 0.2281 2.8446 2.8928

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.1308 -95.7119 -99.9222 4.3755 8.7658 0.2690

JOB |

Energies

Energy Value Units
SCF Done: -1031.86842472 Eh

Energy Value Units
HF -1031.8684247 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4736 0.2281 2.8446 2.8928

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.1308 -95.7119 -99.9222 4.3755 8.7658 0.2690

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1031.91754773 Eh

Energy Value Units
HF -1031.9175477 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4175 0.2518 2.9322 2.9725

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.3796 -95.6563 -99.5096 4.1406 8.9052 0.1243

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