GENERAL INFO

Title: 000097694
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62534
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 3 Cl 3 N 2 O 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: -2305.52403109 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5280 -5.1128 0.7919 5.2007

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.8823 -119.6478 -119.2412 -7.1990 0.9830 -0.9441

JOB |

Energies

Energy Value Units
SCF Done: -2305.52402631 Eh
Zero-point correction 0.089191 Eh
Thermal correction to Energy 0.105242 Eh
Thermal correction to Enthalpy 0.106186 Eh
Thermal correction to Gibbs Free Energy 0.043642 Eh
Sum of electronic and zero-point Energies -2305.434835 Eh
Sum of electronic and thermal Energies -2305.418785 Eh
Sum of electronic and thermal Enthalpies -2305.417841 Eh
Sum of electronic and thermal Free Energies -2305.480384 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1619 -4.7300 -0.0383 5.2008

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.1765 -116.3748 -119.5392 5.2037 0.1157 0.0928

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