GENERAL INFO

Title: 000121921
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92182
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 5 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1482.87041191 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.2514 0.9961 -0.0191 8.3113

Quadrupole moment

XX YY ZZ XY XZ YZ
-25.1519 -77.8345 -93.1353 18.9182 -0.0818 -0.0084

JOB |

Energies

Energy Value Units
SCF Done: -1482.87042168 Eh
Zero-point correction 0.120944 Eh
Thermal correction to Energy 0.132924 Eh
Thermal correction to Enthalpy 0.133869 Eh
Thermal correction to Gibbs Free Energy 0.081427 Eh
Sum of electronic and zero-point Energies -1482.749478 Eh
Sum of electronic and thermal Energies -1482.737497 Eh
Sum of electronic and thermal Enthalpies -1482.736553 Eh
Sum of electronic and thermal Free Energies -1482.788994 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.6699 0.7329 0.0106 10.6950

Quadrupole moment

XX YY ZZ XY XZ YZ
-17.5197 -76.0340 -93.1352 -20.7545 -0.0508 0.0014

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