GENERAL INFO

Title: 000019267
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12958
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 3 Cl 2 N 3 O 1
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: -1313.13054763 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6175 0.8082 0.0007 3.7067

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.7903 -79.2121 -68.9121 1.9687 0.0006 -0.0009

JOB |

Energies

Energy Value Units
SCF Done: -1313.13055236 Eh
Zero-point correction 0.074635 Eh
Thermal correction to Energy 0.083955 Eh
Thermal correction to Enthalpy 0.084899 Eh
Thermal correction to Gibbs Free Energy 0.038765 Eh
Sum of electronic and zero-point Energies -1313.055918 Eh
Sum of electronic and thermal Energies -1313.046597 Eh
Sum of electronic and thermal Enthalpies -1313.045653 Eh
Sum of electronic and thermal Free Energies -1313.091787 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6171 -0.8086 0.0007 3.7063

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.6025 -77.5366 -68.9127 -5.7419 0.0012 -0.0015

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