GENERAL INFO

Title: 000035173
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26579
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 7 Cl 3 N 4 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: -2019.51951742 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0739 2.4908 -0.0001 2.4919

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.3076 -104.5286 -111.4367 -22.5704 0.0029 0.0036

JOB |

Energies

Energy Value Units
SCF Done: -2019.51949930 Eh
Zero-point correction 0.146544 Eh
Thermal correction to Energy 0.162367 Eh
Thermal correction to Enthalpy 0.163312 Eh
Thermal correction to Gibbs Free Energy 0.099964 Eh
Sum of electronic and zero-point Energies -2019.372955 Eh
Sum of electronic and thermal Energies -2019.357132 Eh
Sum of electronic and thermal Enthalpies -2019.356188 Eh
Sum of electronic and thermal Free Energies -2019.419535 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4464 2.4521 -0.0008 2.4924

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.5654 -96.1036 -111.4382 -20.3522 0.0076 0.0066

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