GENERAL INFO

Title: 000021011
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14622
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: -928.824122966 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2284 -5.4790 -0.0004 5.6150

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.9999 -56.1573 -62.8209 0.1260 0.0040 -0.0061

JOB |

Energies

Energy Value Units
SCF Done: -928.824062968 Eh
Zero-point correction 0.088850 Eh
Thermal correction to Energy 0.097892 Eh
Thermal correction to Enthalpy 0.098836 Eh
Thermal correction to Gibbs Free Energy 0.053645 Eh
Sum of electronic and zero-point Energies -928.735213 Eh
Sum of electronic and thermal Energies -928.726171 Eh
Sum of electronic and thermal Enthalpies -928.725227 Eh
Sum of electronic and thermal Free Energies -928.770418 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2508 -3.6692 0.0013 5.6153

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.6515 -72.8991 -62.8209 -10.1944 -0.0028 0.0032

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