GENERAL INFO

Title: 000035630
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24288
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 4 Cl 2 N 4 O 3
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: -1708.90043478 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7336 1.0069 0.0007 2.0048

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.9728 -122.7741 -106.6976 -5.1882 0.0030 -0.0027

JOB |

Energies

Energy Value Units
SCF Done: -1708.90044196 Eh
Zero-point correction 0.126822 Eh
Thermal correction to Energy 0.141081 Eh
Thermal correction to Enthalpy 0.142025 Eh
Thermal correction to Gibbs Free Energy 0.082891 Eh
Sum of electronic and zero-point Energies -1708.773620 Eh
Sum of electronic and thermal Energies -1708.759361 Eh
Sum of electronic and thermal Enthalpies -1708.758417 Eh
Sum of electronic and thermal Free Energies -1708.817551 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7177 -1.0342 -0.0006 2.0050

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.4958 -122.6562 -106.6976 5.9319 0.0010 0.0010

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