GENERAL INFO

Title: 000097122
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63793
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: -1407.62094785 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8736 -1.2207 -1.7438 5.3181

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.9700 -84.5790 -80.5106 2.1033 4.1313 -2.2670

JOB |

Energies

Energy Value Units
SCF Done: -1407.62093441 Eh
Zero-point correction 0.117704 Eh
Thermal correction to Energy 0.130050 Eh
Thermal correction to Enthalpy 0.130994 Eh
Thermal correction to Gibbs Free Energy 0.077964 Eh
Sum of electronic and zero-point Energies -1407.503231 Eh
Sum of electronic and thermal Energies -1407.490884 Eh
Sum of electronic and thermal Enthalpies -1407.489940 Eh
Sum of electronic and thermal Free Energies -1407.542970 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8148 -1.8335 1.3181 5.3181

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.1441 -83.3402 -82.0216 -2.4517 5.3321 1.9596

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