GENERAL INFO

Title: 000044569
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28657
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 4 Cl 1 N 3 O 2
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: -928.825806276 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9595 4.5896 0.0000 8.3366

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.7688 -64.3759 -62.9053 -5.2139 -0.0017 0.0006

JOB |

Energies

Energy Value Units
SCF Done: -928.825824086 Eh
Zero-point correction 0.088300 Eh
Thermal correction to Energy 0.096809 Eh
Thermal correction to Enthalpy 0.097754 Eh
Thermal correction to Gibbs Free Energy 0.053608 Eh
Sum of electronic and zero-point Energies -928.737524 Eh
Sum of electronic and thermal Energies -928.729015 Eh
Sum of electronic and thermal Enthalpies -928.728071 Eh
Sum of electronic and thermal Free Energies -928.772216 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3147 5.4425 0.0000 8.3365

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.4555 -62.0702 -62.9056 -3.1842 -0.0013 0.0006

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