GENERAL INFO

Title: 000236835
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146668
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H3ClN4O3
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: -1058.08696204 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8646 9.3534 0.0015 10.1203

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.4555 -70.9379 -73.9959 4.4945 -0.0014 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -1058.08695955 Eh
Zero-point correction 0.086575 Eh
Thermal correction to Energy 0.096207 Eh
Thermal correction to Enthalpy 0.097151 Eh
Thermal correction to Gibbs Free Energy 0.050881 Eh
Sum of electronic and zero-point Energies -1058.000385 Eh
Sum of electronic and thermal Energies -1057.990753 Eh
Sum of electronic and thermal Enthalpies -1057.989809 Eh
Sum of electronic and thermal Free Energies -1058.036078 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2601 9.1800 0.0015 10.1203

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.8213 -72.7183 -73.9956 1.9538 -0.0010 0.0019

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