GENERAL INFO

Title: 000255464
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156514
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H12Cl2N4O2
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: -1524.51835989 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0101 -1.1012 -0.0643 1.1031

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.2595 -86.0374 -108.2126 0.2772 -10.5804 0.8650

JOB |

Energies

Energy Value Units
SCF Done: -1524.51831514 Eh
Zero-point correction 0.198788 Eh
Thermal correction to Energy 0.215274 Eh
Thermal correction to Enthalpy 0.216218 Eh
Thermal correction to Gibbs Free Energy 0.149195 Eh
Sum of electronic and zero-point Energies -1524.319527 Eh
Sum of electronic and thermal Energies -1524.303041 Eh
Sum of electronic and thermal Enthalpies -1524.302097 Eh
Sum of electronic and thermal Free Energies -1524.369120 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0146 -0.0707 1.1014 1.1037

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.9954 -103.4714 -86.2456 -12.4755 -0.4541 -0.8398

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