GENERAL INFO

Title: Ethiofencarb_CONF16_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388476
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: -1031.86843024 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4283 -0.1684 2.8534 2.8903

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.8746 -95.7108 -99.9244 -4.3491 8.8364 -0.2748

JOB |

Energies

Energy Value Units
SCF Done: -1031.86843024 Eh
Zero-point correction 0.244713 Eh
Thermal correction to Energy 0.260707 Eh
Thermal correction to Enthalpy 0.261651 Eh
Thermal correction to Gibbs Free Energy 0.199802 Eh
Sum of electronic and zero-point Energies -1031.623717 Eh
Sum of electronic and thermal Energies -1031.607723 Eh
Sum of electronic and thermal Enthalpies -1031.606779 Eh
Sum of electronic and thermal Free Energies -1031.668628 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4283 -0.1684 2.8534 2.8903

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.8746 -95.7108 -99.9244 -4.3491 8.8364 -0.2748

JOB |

Energies

Energy Value Units
SCF Done: -1031.86843024 Eh

Energy Value Units
HF -1031.8684302 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4283 -0.1684 2.8534 2.8903

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.8746 -95.7108 -99.9244 -4.3491 8.8364 -0.2748

JOB |

Energies

Energy Value Units
SCF Done: -1031.86843024 Eh

Energy Value Units
HF -1031.8684302 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4283 -0.1684 2.8534 2.8903

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.8746 -95.7108 -99.9244 -4.3491 8.8364 -0.2748

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1031.91755376 Eh

Energy Value Units
HF -1031.9175538 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3737 -0.1946 2.9410 2.9710

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.1300 -95.6551 -99.5123 -4.1203 8.9761 -0.1324

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