GENERAL INFO

Title: 000097106
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63808
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 6 Cl 2 N 4 O 1
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: -1407.68797973 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9433 0.2617 -0.8932 7.0054

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.6462 -88.2528 -82.3709 -0.2254 -7.3652 2.5139

JOB |

Energies

Energy Value Units
SCF Done: -1407.68796120 Eh
Zero-point correction 0.120395 Eh
Thermal correction to Energy 0.132173 Eh
Thermal correction to Enthalpy 0.133117 Eh
Thermal correction to Gibbs Free Energy 0.080350 Eh
Sum of electronic and zero-point Energies -1407.567566 Eh
Sum of electronic and thermal Energies -1407.555788 Eh
Sum of electronic and thermal Enthalpies -1407.554844 Eh
Sum of electronic and thermal Free Energies -1407.607611 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9088 0.4181 1.0794 7.0051

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.2995 -88.9698 -81.3749 -1.1095 -7.1420 -1.3413

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