GENERAL INFO

Title: 000248640
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150439
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H2Cl2N4
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: -1330.14034050 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4106 -5.6390 0.0007 7.1590

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.9150 -75.7545 -75.8227 -7.6098 0.0008 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -1330.14034554 Eh
Zero-point correction 0.072535 Eh
Thermal correction to Energy 0.080935 Eh
Thermal correction to Enthalpy 0.081879 Eh
Thermal correction to Gibbs Free Energy 0.037869 Eh
Sum of electronic and zero-point Energies -1330.067811 Eh
Sum of electronic and thermal Energies -1330.059411 Eh
Sum of electronic and thermal Enthalpies -1330.058466 Eh
Sum of electronic and thermal Free Energies -1330.102477 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6379 5.4537 0.0007 7.1591

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.6472 -75.0923 -75.8226 -8.1328 -0.0010 0.0006

Report data Creative Commons License
This HTML file Creative Commons License