GENERAL INFO

Title: 000140038
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74015
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 5 Cl 1 N 2 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: -1064.09077306 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7821 2.7173 0.0015 5.5002

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.1850 -84.4107 -81.5396 -8.9553 0.0035 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -1064.09077366 Eh
Zero-point correction 0.116752 Eh
Thermal correction to Energy 0.128022 Eh
Thermal correction to Enthalpy 0.128966 Eh
Thermal correction to Gibbs Free Energy 0.078334 Eh
Sum of electronic and zero-point Energies -1063.974021 Eh
Sum of electronic and thermal Energies -1063.962752 Eh
Sum of electronic and thermal Enthalpies -1063.961808 Eh
Sum of electronic and thermal Free Energies -1064.012440 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9967 2.2979 -0.0015 5.4998

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.8349 -87.1629 -81.5395 8.1166 0.0036 0.0004

Report data Creative Commons License
This HTML file Creative Commons License