GENERAL INFO

Title: 000035139
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26617
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: -1697.34744799 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9409 0.1215 0.0004 1.9447

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.6160 -77.0053 -76.7511 0.2719 0.0017 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -1697.34744915 Eh
Zero-point correction 0.061186 Eh
Thermal correction to Energy 0.070487 Eh
Thermal correction to Enthalpy 0.071431 Eh
Thermal correction to Gibbs Free Energy 0.023199 Eh
Sum of electronic and zero-point Energies -1697.286263 Eh
Sum of electronic and thermal Energies -1697.276962 Eh
Sum of electronic and thermal Enthalpies -1697.276018 Eh
Sum of electronic and thermal Free Energies -1697.324250 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9411 0.1179 -0.0016 1.9447

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.1324 -77.0014 -76.7511 -0.1657 0.0031 0.0003

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