GENERAL INFO

Title: 000029050
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22638
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 2 Cl 1 N 3 O 4
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: -1153.91537393 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3821 5.0016 0.0018 5.5399

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.0477 -84.6600 -83.3293 -0.2090 -0.0070 0.0014

JOB |

Energies

Energy Value Units
SCF Done: -1153.91532241 Eh
Zero-point correction 0.083870 Eh
Thermal correction to Energy 0.095258 Eh
Thermal correction to Enthalpy 0.096202 Eh
Thermal correction to Gibbs Free Energy 0.045450 Eh
Sum of electronic and zero-point Energies -1153.831453 Eh
Sum of electronic and thermal Energies -1153.820064 Eh
Sum of electronic and thermal Enthalpies -1153.819120 Eh
Sum of electronic and thermal Free Energies -1153.869872 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0782 -4.6061 0.0018 5.5400

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.3442 -86.1028 -83.3296 1.2381 0.0070 -0.0027

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