GENERAL INFO

Title: 000034954
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26788
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 8 Cl 3 N 5 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: -1999.68682200 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5359 -7.2642 0.0066 7.6941

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.9346 -104.1277 -113.6869 3.5835 0.6566 0.2325

JOB |

Energies

Energy Value Units
SCF Done: -1999.68675241 Eh
Zero-point correction 0.159549 Eh
Thermal correction to Energy 0.174604 Eh
Thermal correction to Enthalpy 0.175548 Eh
Thermal correction to Gibbs Free Energy 0.115915 Eh
Sum of electronic and zero-point Energies -1999.527203 Eh
Sum of electronic and thermal Energies -1999.512149 Eh
Sum of electronic and thermal Enthalpies -1999.511204 Eh
Sum of electronic and thermal Free Energies -1999.570838 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5934 6.8025 -0.1096 7.6940

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.1920 -98.7260 -113.6905 1.1598 -0.6442 0.2263

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