GENERAL INFO

Title: 000272729
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171030
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H5ClN2O4
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: -1215.35623233 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2602 5.2957 -1.3952 5.6196

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.1541 -101.3508 -98.6558 17.2129 6.0954 2.8197

JOB |

Energies

Energy Value Units
SCF Done: -1215.35627530 Eh
Zero-point correction 0.132538 Eh
Thermal correction to Energy 0.145959 Eh
Thermal correction to Enthalpy 0.146903 Eh
Thermal correction to Gibbs Free Energy 0.090767 Eh
Sum of electronic and zero-point Energies -1215.223737 Eh
Sum of electronic and thermal Energies -1215.210317 Eh
Sum of electronic and thermal Enthalpies -1215.209372 Eh
Sum of electronic and thermal Free Energies -1215.265508 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8179 5.1915 -1.1495 5.6194

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.6323 -103.4558 -97.5552 18.9320 5.9370 2.7596

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