GENERAL INFO

Title: 000151622
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99298
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 4 Cl 1 N 3 O 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: -1080.11714302 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2700 -1.7035 -1.0902 4.7248

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.2211 -94.6600 -80.0182 -4.9883 0.2468 -2.7203

JOB |

Energies

Energy Value Units
SCF Done: -1080.11715623 Eh
Zero-point correction 0.104569 Eh
Thermal correction to Energy 0.115914 Eh
Thermal correction to Enthalpy 0.116858 Eh
Thermal correction to Gibbs Free Energy 0.065250 Eh
Sum of electronic and zero-point Energies -1080.012587 Eh
Sum of electronic and thermal Energies -1080.001242 Eh
Sum of electronic and thermal Enthalpies -1080.000298 Eh
Sum of electronic and thermal Free Energies -1080.051906 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5461 -1.2870 -0.0281 4.7248

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.0026 -93.8087 -79.8964 -7.2542 0.0470 -0.0169

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