GENERAL INFO

Title: 000099638
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63337
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 6 Cl 3 N 3 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: -1888.99191956 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6559 1.0673 0.9932 3.0298

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5171 -103.5195 -101.6747 6.3641 6.0643 0.6097

JOB |

Energies

Energy Value Units
SCF Done: -1888.99192945 Eh
Zero-point correction 0.123843 Eh
Thermal correction to Energy 0.138250 Eh
Thermal correction to Enthalpy 0.139194 Eh
Thermal correction to Gibbs Free Energy 0.079510 Eh
Sum of electronic and zero-point Energies -1888.868086 Eh
Sum of electronic and thermal Energies -1888.853680 Eh
Sum of electronic and thermal Enthalpies -1888.852735 Eh
Sum of electronic and thermal Free Energies -1888.912420 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7035 -1.3669 0.0390 3.0297

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.7276 -102.7748 -102.9528 8.7106 -0.1800 -0.0026

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