GENERAL INFO

Title: chlorthiamid_CONF1_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/372060
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C7H5Cl2NS
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 n-Octanol
Eps= 9.862900
Eps(inf)= 2.043470

JOB |

Energies

Energy Value Units
SCF Done: -1643.29658532 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0018 4.2703 5.1442 6.6857

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.0923 -77.3036 -82.4691 -0.0009 0.0008 -12.6828

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Energies

Energy Value Units
SCF Done: -1643.29658532 Eh
Zero-point correction 0.105210 Eh
Thermal correction to Energy 0.115590 Eh
Thermal correction to Enthalpy 0.116534 Eh
Thermal correction to Gibbs Free Energy 0.067834 Eh
Sum of electronic and zero-point Energies -1643.191375 Eh
Sum of electronic and thermal Energies -1643.180995 Eh
Sum of electronic and thermal Enthalpies -1643.180051 Eh
Sum of electronic and thermal Free Energies -1643.228751 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0018 4.2703 5.1442 6.6857

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.0923 -77.3036 -82.4691 -0.0009 0.0008 -12.6828

JOB |

Energies

Energy Value Units
SCF Done: -1643.29658532 Eh

Energy Value Units
HF -1643.2965853 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0018 4.2703 5.1442 6.6857

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.0923 -77.3036 -82.4691 -0.0009 0.0008 -12.6828

JOB |

Energies

Energy Value Units
SCF Done: -1643.29658532 Eh

Energy Value Units
HF -1643.2965853 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0018 4.2703 5.1442 6.6857

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.0923 -77.3036 -82.4691 -0.0009 0.0008 -12.6828

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1643.33469828 Eh

Energy Value Units
HF -1643.3346983 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0017 4.1418 5.1153 6.5818

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.0069 -77.1883 -81.9703 -0.0010 0.0008 -12.6010

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