GENERAL INFO

Title: 000096279
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64433
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 3 Cl 3 N 2 S 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
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: -2041.21838221 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2595 2.0274 0.0222 2.3869

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.9483 -85.2029 -85.8353 2.4133 -3.7859 1.6546

JOB |

Energies

Energy Value Units
SCF Done: -2041.21837752 Eh
Zero-point correction 0.067927 Eh
Thermal correction to Energy 0.078393 Eh
Thermal correction to Enthalpy 0.079337 Eh
Thermal correction to Gibbs Free Energy 0.029423 Eh
Sum of electronic and zero-point Energies -2041.150450 Eh
Sum of electronic and thermal Energies -2041.139984 Eh
Sum of electronic and thermal Enthalpies -2041.139040 Eh
Sum of electronic and thermal Free Energies -2041.188955 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2561 2.0296 0.0086 2.3869

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.1950 -85.2273 -85.8742 3.7831 -3.7412 1.7276

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