GENERAL INFO

Title: Aldicarb_CONF3_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388841
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: -933.506141821 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8184 -0.9234 -4.5076 4.6734

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.0436 -74.5300 -84.3141 2.6702 -18.5019 1.8061

JOB |

Energies

Energy Value Units
SCF Done: -933.506141821 Eh
Zero-point correction 0.212080 Eh
Thermal correction to Energy 0.227491 Eh
Thermal correction to Enthalpy 0.228435 Eh
Thermal correction to Gibbs Free Energy 0.167999 Eh
Sum of electronic and zero-point Energies -933.294062 Eh
Sum of electronic and thermal Energies -933.278651 Eh
Sum of electronic and thermal Enthalpies -933.277706 Eh
Sum of electronic and thermal Free Energies -933.338143 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8184 -0.9234 -4.5076 4.6734

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.0436 -74.5300 -84.3141 2.6702 -18.5019 1.8061

JOB |

Energies

Energy Value Units
SCF Done: -933.506141821 Eh

Energy Value Units
HF -933.5061418 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8184 -0.9234 -4.5076 4.6734

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.0436 -74.5300 -84.3141 2.6702 -18.5019 1.8061

JOB |

Energies

Energy Value Units
SCF Done: -933.506141821 Eh

Energy Value Units
HF -933.5061418 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8184 -0.9234 -4.5076 4.6734

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.0436 -74.5300 -84.3141 2.6702 -18.5019 1.8061

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -933.547575917 Eh

Energy Value Units
HF -933.5475759 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7612 -0.9204 -4.5412 4.6956

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.1201 -74.3630 -83.9533 2.6074 -18.5411 1.8484

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