GENERAL INFO

Title: 000298386
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187538
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H5ClN2O3
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: -1064.16541044 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0998 0.1745 1.7959 2.1131

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.8998 -91.7111 -76.3342 5.8118 5.6983 -3.8180

JOB |

Energies

Energy Value Units
SCF Done: -1064.16544814 Eh
Zero-point correction 0.118175 Eh
Thermal correction to Energy 0.128331 Eh
Thermal correction to Enthalpy 0.129275 Eh
Thermal correction to Gibbs Free Energy 0.081014 Eh
Sum of electronic and zero-point Energies -1064.047273 Eh
Sum of electronic and thermal Energies -1064.037118 Eh
Sum of electronic and thermal Enthalpies -1064.036173 Eh
Sum of electronic and thermal Free Energies -1064.084434 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9844 0.0012 1.8699 2.1132

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.5612 -91.9369 -75.8646 5.3701 -4.4702 4.8794

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