GENERAL INFO

Title: 000016884
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12107
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 5 Cl 2 N 5 O 2
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: -1689.07737723 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2649 -3.0772 -0.4094 3.8427

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.5269 -111.8981 -115.7462 -3.8388 -0.4244 0.3699

JOB |

Energies

Energy Value Units
SCF Done: -1689.07740520 Eh
Zero-point correction 0.141326 Eh
Thermal correction to Energy 0.156344 Eh
Thermal correction to Enthalpy 0.157288 Eh
Thermal correction to Gibbs Free Energy 0.096510 Eh
Sum of electronic and zero-point Energies -1688.936079 Eh
Sum of electronic and thermal Energies -1688.921061 Eh
Sum of electronic and thermal Enthalpies -1688.920117 Eh
Sum of electronic and thermal Free Energies -1688.980895 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2437 -3.1195 -0.0241 3.8426

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.8040 -111.3153 -115.7753 5.6290 0.0792 0.0603

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