GENERAL INFO

Title: chlorthiamid_CONF1_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/372061
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

JOB |

Energies

Energy Value Units
SCF Done: -1643.27599319 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0089 2.8426 3.4185 4.4459

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6286 -78.5304 -82.9831 -0.0135 0.0129 -9.1115

JOB |

Energies

Energy Value Units
SCF Done: -1643.27599319 Eh
Zero-point correction 0.105159 Eh
Thermal correction to Energy 0.115643 Eh
Thermal correction to Enthalpy 0.116587 Eh
Thermal correction to Gibbs Free Energy 0.067652 Eh
Sum of electronic and zero-point Energies -1643.170835 Eh
Sum of electronic and thermal Energies -1643.160350 Eh
Sum of electronic and thermal Enthalpies -1643.159406 Eh
Sum of electronic and thermal Free Energies -1643.208341 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0089 2.8426 3.4185 4.4459

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6286 -78.5304 -82.9831 -0.0135 0.0129 -9.1115

JOB |

Energies

Energy Value Units
SCF Done: -1643.27599319 Eh

Energy Value Units
HF -1643.2759932 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0089 2.8426 3.4185 4.4459

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6286 -78.5304 -82.9831 -0.0135 0.0129 -9.1115

JOB |

Energies

Energy Value Units
SCF Done: -1643.27599319 Eh

Energy Value Units
HF -1643.2759932 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0089 2.8426 3.4185 4.4459

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6286 -78.5304 -82.9831 -0.0135 0.0129 -9.1115

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1643.31483003 Eh

Energy Value Units
HF -1643.31483 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0087 2.7152 3.3695 4.3274

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.4832 -78.5200 -82.4898 -0.0129 0.0123 -9.0088

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