GENERAL INFO

Title: captan_CONF2_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/400549
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C9H8Cl3NO2S
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: -2332.02985317 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8030 0.0007 -2.9899 5.6575

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.4027 -136.2896 -114.2408 -0.0084 6.4563 0.0056

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Energies

Energy Value Units
SCF Done: -2332.02985317 Eh
Zero-point correction 0.160007 Eh
Thermal correction to Energy 0.175437 Eh
Thermal correction to Enthalpy 0.176381 Eh
Thermal correction to Gibbs Free Energy 0.113714 Eh
Sum of electronic and zero-point Energies -2331.869846 Eh
Sum of electronic and thermal Energies -2331.854417 Eh
Sum of electronic and thermal Enthalpies -2331.853472 Eh
Sum of electronic and thermal Free Energies -2331.916139 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8030 0.0007 -2.9899 5.6575

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.4027 -136.2896 -114.2408 -0.0084 6.4563 0.0056

JOB |

Energies

Energy Value Units
SCF Done: -2332.02985317 Eh

Energy Value Units
HF -2332.0298532 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8030 0.0007 -2.9899 5.6575

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.4027 -136.2896 -114.2408 -0.0084 6.4563 0.0056

JOB |

Energies

Energy Value Units
SCF Done: -2332.02985317 Eh

Energy Value Units
HF -2332.0298532 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8030 0.0007 -2.9899 5.6575

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.4027 -136.2896 -114.2408 -0.0084 6.4563 0.0056

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2332.09064995 Eh

Energy Value Units
HF -2332.09065 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7184 0.0006 -2.9938 5.5880

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.5315 -135.6356 -113.6437 -0.0085 6.3402 0.0056

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