GENERAL INFO

Title: 000032648
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19424
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 13 Cl 3 N 4
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: -1948.93427031 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3808 3.0369 0.1031 5.3315

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.1631 -118.0530 -115.5722 4.6351 -0.0289 -0.2180

JOB |

Energies

Energy Value Units
SCF Done: -1948.93419902 Eh
Zero-point correction 0.216878 Eh
Thermal correction to Energy 0.234165 Eh
Thermal correction to Enthalpy 0.235109 Eh
Thermal correction to Gibbs Free Energy 0.168531 Eh
Sum of electronic and zero-point Energies -1948.717321 Eh
Sum of electronic and thermal Energies -1948.700034 Eh
Sum of electronic and thermal Enthalpies -1948.699090 Eh
Sum of electronic and thermal Free Energies -1948.765669 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7878 2.3439 -0.1142 5.3319

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.6829 -114.5678 -115.5756 3.8785 -0.1090 0.1103

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