GENERAL INFO

Title: 000016726
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12214
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 1 Cl 2 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: -1424.17288969 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 -0.7139 -0.0038 0.7139

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.0348 -80.1180 -73.3798 -0.0006 -0.0006 0.0074

JOB |

Energies

Energy Value Units
SCF Done: -1424.17288969 Eh
Zero-point correction 0.056282 Eh
Thermal correction to Energy 0.066083 Eh
Thermal correction to Enthalpy 0.067027 Eh
Thermal correction to Gibbs Free Energy 0.019786 Eh
Sum of electronic and zero-point Energies -1424.116608 Eh
Sum of electronic and thermal Energies -1424.106807 Eh
Sum of electronic and thermal Enthalpies -1424.105862 Eh
Sum of electronic and thermal Free Energies -1424.153103 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.7139 0.0036 0.7139

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.0348 -79.7800 -73.3798 0.0002 0.0008 0.0098

Report data Creative Commons License
This HTML file Creative Commons License