GENERAL INFO

Title: 000035503
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24384
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 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: -1867.03699278 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0956 -1.6932 -0.1490 3.5315

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.9366 -84.2298 -95.5965 3.5374 -0.0800 0.5300

JOB |

Energies

Energy Value Units
SCF Done: -1867.03696075 Eh
Zero-point correction 0.109292 Eh
Thermal correction to Energy 0.122376 Eh
Thermal correction to Enthalpy 0.123320 Eh
Thermal correction to Gibbs Free Energy 0.066586 Eh
Sum of electronic and zero-point Energies -1866.927669 Eh
Sum of electronic and thermal Energies -1866.914585 Eh
Sum of electronic and thermal Enthalpies -1866.913640 Eh
Sum of electronic and thermal Free Energies -1866.970375 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0325 1.8097 -0.0168 3.5314

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.4542 -83.5411 -95.6157 -4.2400 -0.0491 0.0117

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