GENERAL INFO

Title: 000035174
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26582
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 5 Cl 3 N 4 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: -1905.12590722 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4250 -0.2400 -0.0028 1.4450

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.9285 -84.2329 -99.8511 6.7272 -0.0073 -0.0487

JOB |

Energies

Energy Value Units
SCF Done: -1905.12594549 Eh
Zero-point correction 0.114157 Eh
Thermal correction to Energy 0.127600 Eh
Thermal correction to Enthalpy 0.128544 Eh
Thermal correction to Gibbs Free Energy 0.071911 Eh
Sum of electronic and zero-point Energies -1905.011789 Eh
Sum of electronic and thermal Energies -1904.998346 Eh
Sum of electronic and thermal Enthalpies -1904.997402 Eh
Sum of electronic and thermal Free Energies -1905.054034 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4413 -0.0978 0.0028 1.4446

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.6210 -83.3172 -99.8511 -3.0733 -0.0013 0.0497

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