GENERAL INFO

Title: 000016083
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10975
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 3 Cl 2 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: -1237.99757038 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0111 -2.6772 -0.0728 2.6782

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.7434 -62.9267 -63.6298 0.0408 -0.0041 0.2645

JOB |

Energies

Energy Value Units
SCF Done: -1237.99757055 Eh
Zero-point correction 0.069944 Eh
Thermal correction to Energy 0.077532 Eh
Thermal correction to Enthalpy 0.078476 Eh
Thermal correction to Gibbs Free Energy 0.036363 Eh
Sum of electronic and zero-point Energies -1237.927626 Eh
Sum of electronic and thermal Energies -1237.920039 Eh
Sum of electronic and thermal Enthalpies -1237.919095 Eh
Sum of electronic and thermal Free Energies -1237.961208 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0153 2.6768 0.0850 2.6782

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.7433 -61.2892 -63.6272 -0.0613 -0.0001 0.2965

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