GENERAL INFO

Title: 000237558
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144395
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H5ClN2O5
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: -1214.24479855 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0022 1.2957 -1.9323 2.3265

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.6278 -87.8569 -91.7352 0.0071 -0.0019 1.4730

JOB |

Energies

Energy Value Units
SCF Done: -1214.24480343 Eh
Zero-point correction 0.121770 Eh
Thermal correction to Energy 0.135835 Eh
Thermal correction to Enthalpy 0.136779 Eh
Thermal correction to Gibbs Free Energy 0.079254 Eh
Sum of electronic and zero-point Energies -1214.123033 Eh
Sum of electronic and thermal Energies -1214.108969 Eh
Sum of electronic and thermal Enthalpies -1214.108024 Eh
Sum of electronic and thermal Free Energies -1214.165549 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1789 -0.0027 -2.0053 2.3262

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.3715 -113.6269 -92.2367 0.0058 -1.9081 -0.0037

Report data Creative Commons License
This HTML file Creative Commons License