GENERAL INFO

Title: 000296470
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189732
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H6Cl3N5
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: -1923.29671246 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5110 -0.2943 -0.0007 3.5233

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.7207 -97.5159 -108.8110 2.5220 0.0051 0.0095

JOB |

Energies

Energy Value Units
SCF Done: -1923.29671311 Eh
Zero-point correction 0.133920 Eh
Thermal correction to Energy 0.148445 Eh
Thermal correction to Enthalpy 0.149390 Eh
Thermal correction to Gibbs Free Energy 0.090547 Eh
Sum of electronic and zero-point Energies -1923.162793 Eh
Sum of electronic and thermal Energies -1923.148268 Eh
Sum of electronic and thermal Enthalpies -1923.147323 Eh
Sum of electronic and thermal Free Energies -1923.206166 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5130 -0.2704 -0.0001 3.5234

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.6384 -97.5273 -108.8110 -2.9288 0.0023 -0.0011

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