GENERAL INFO

Title: 000256322
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162952
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H14Cl2N6O4
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: -2013.60575946 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 2.9246 -0.0001 2.9246

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.9727 -161.4727 -153.8392 0.0098 -9.2736 -0.0100

JOB |

Energies

Energy Value Units
SCF Done: -2013.60574402 Eh
Zero-point correction 0.270661 Eh
Thermal correction to Energy 0.294223 Eh
Thermal correction to Enthalpy 0.295168 Eh
Thermal correction to Gibbs Free Energy 0.212594 Eh
Sum of electronic and zero-point Energies -2013.335083 Eh
Sum of electronic and thermal Energies -2013.311521 Eh
Sum of electronic and thermal Enthalpies -2013.310577 Eh
Sum of electronic and thermal Free Energies -2013.393150 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 2.9244 0.0014 2.9244

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.6215 -159.7569 -153.1901 -0.0051 -8.1253 0.0081

Report data Creative Commons License
This HTML file Creative Commons License