GENERAL INFO

Title: 000035200
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26563
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 10 Cl 3 N 3
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: -1854.38105696 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3692 0.1515 -0.0712 3.3733

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.5851 -97.0071 -102.2293 0.4543 -1.1803 0.0211

JOB |

Energies

Energy Value Units
SCF Done: -1854.38104193 Eh
Zero-point correction 0.171847 Eh
Thermal correction to Energy 0.187358 Eh
Thermal correction to Enthalpy 0.188302 Eh
Thermal correction to Gibbs Free Energy 0.124597 Eh
Sum of electronic and zero-point Energies -1854.209195 Eh
Sum of electronic and thermal Energies -1854.193684 Eh
Sum of electronic and thermal Enthalpies -1854.192740 Eh
Sum of electronic and thermal Free Energies -1854.256445 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3671 0.2041 0.0267 3.3733

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.9424 -97.0205 -102.1675 0.4629 -0.7572 -0.0633

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