GENERAL INFO

Title: 000041864
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27143
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 12 Cl 2 N 4 O 4
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: -1674.49130655 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0107 2.2771 -0.7421 2.3950

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.7945 -107.9138 -109.3446 0.0260 -0.1046 -0.5252

JOB |

Energies

Energy Value Units
SCF Done: -1674.49129420 Eh
Zero-point correction 0.200443 Eh
Thermal correction to Energy 0.219035 Eh
Thermal correction to Enthalpy 0.219979 Eh
Thermal correction to Gibbs Free Energy 0.148776 Eh
Sum of electronic and zero-point Energies -1674.290852 Eh
Sum of electronic and thermal Energies -1674.272259 Eh
Sum of electronic and thermal Enthalpies -1674.271315 Eh
Sum of electronic and thermal Free Energies -1674.342518 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0122 2.3950 0.0044 2.3950

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.7186 -108.6651 -109.5924 -0.0286 2.2700 0.0101

Report data Creative Commons License
This HTML file Creative Commons License