GENERAL INFO

Title: 000035639
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24268
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 2 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: -1697.36913103 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7896 0.0002 1.8577 2.0186

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.1628 -81.9459 -74.8621 0.0002 4.1493 0.0005

JOB |

Energies

Energy Value Units
SCF Done: -1697.36914377 Eh
Zero-point correction 0.061798 Eh
Thermal correction to Energy 0.071003 Eh
Thermal correction to Enthalpy 0.071948 Eh
Thermal correction to Gibbs Free Energy 0.024709 Eh
Sum of electronic and zero-point Energies -1697.307346 Eh
Sum of electronic and thermal Energies -1697.298140 Eh
Sum of electronic and thermal Enthalpies -1697.297196 Eh
Sum of electronic and thermal Free Energies -1697.344435 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6957 0.0000 1.8949 2.0186

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.5584 -81.9457 -73.9891 0.0000 3.8527 -0.0004

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