GENERAL INFO

Title: 000255544
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156442
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H20Cl2N6O4
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: -2017.20515942 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0594 1.1403 0.1986 7.1536

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.4396 -173.9313 -168.1930 -1.9352 4.4105 6.9145

JOB |

Energies

Energy Value Units
SCF Done: -2017.20509136 Eh
Zero-point correction 0.339813 Eh
Thermal correction to Energy 0.365441 Eh
Thermal correction to Enthalpy 0.366385 Eh
Thermal correction to Gibbs Free Energy 0.279112 Eh
Sum of electronic and zero-point Energies -2016.865279 Eh
Sum of electronic and thermal Energies -2016.839651 Eh
Sum of electronic and thermal Enthalpies -2016.838706 Eh
Sum of electronic and thermal Free Energies -2016.925980 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3613 -5.6703 0.0858 7.1541

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.5621 -164.1771 -163.7747 11.9493 -0.7312 4.6749

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