GENERAL INFO

Title: Aldicarb_CONF8_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388840
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: -933.506139076 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8722 -2.0295 -4.1580 4.7084

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.0224 -74.7085 -84.2696 -0.7644 -17.8529 0.6226

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Energies

Energy Value Units
SCF Done: -933.506139076 Eh
Zero-point correction 0.212144 Eh
Thermal correction to Energy 0.227496 Eh
Thermal correction to Enthalpy 0.228440 Eh
Thermal correction to Gibbs Free Energy 0.168382 Eh
Sum of electronic and zero-point Energies -933.293995 Eh
Sum of electronic and thermal Energies -933.278643 Eh
Sum of electronic and thermal Enthalpies -933.277699 Eh
Sum of electronic and thermal Free Energies -933.337757 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8722 -2.0295 -4.1580 4.7084

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.0224 -74.7085 -84.2697 -0.7644 -17.8529 0.6226

JOB |

Energies

Energy Value Units
SCF Done: -933.506139076 Eh

Energy Value Units
HF -933.5061391 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8722 -2.0295 -4.1580 4.7084

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.0224 -74.7085 -84.2696 -0.7644 -17.8529 0.6226

JOB |

Energies

Energy Value Units
SCF Done: -933.506139076 Eh

Energy Value Units
HF -933.5061391 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8722 -2.0295 -4.1580 4.7084

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.0224 -74.7085 -84.2696 -0.7644 -17.8529 0.6226

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -933.547560673 Eh

Energy Value Units
HF -933.5475607 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8184 -2.0425 -4.1871 4.7300

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.0905 -74.5265 -83.9255 -0.8823 -17.8657 0.6915

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