GENERAL INFO

Title: 000051131
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32516
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 13 Cl 2 N 5 O 1
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: -1770.97481076 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6312 -3.3691 -0.8843 3.5399

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.7306 -148.8899 -138.5495 16.4386 13.3242 -4.9254

JOB |

Energies

Energy Value Units
SCF Done: -1770.97475587 Eh
Zero-point correction 0.249516 Eh
Thermal correction to Energy 0.269210 Eh
Thermal correction to Enthalpy 0.270155 Eh
Thermal correction to Gibbs Free Energy 0.197762 Eh
Sum of electronic and zero-point Energies -1770.725240 Eh
Sum of electronic and thermal Energies -1770.705545 Eh
Sum of electronic and thermal Enthalpies -1770.704601 Eh
Sum of electronic and thermal Free Energies -1770.776994 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1746 -3.3032 -0.4944 3.5405

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.8781 -146.0466 -139.1151 20.6199 11.4961 -3.3467

Report data Creative Commons License
This HTML file Creative Commons License