GENERAL INFO

Title: 000227459
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143177
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H5ClN4O2
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: -1022.20513065 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2937 -1.6221 0.0168 1.6486

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7101 -65.7086 -74.6801 0.8257 -1.0036 -0.1792

JOB |

Energies

Energy Value Units
SCF Done: -1022.20513174 Eh
Zero-point correction 0.110739 Eh
Thermal correction to Energy 0.121362 Eh
Thermal correction to Enthalpy 0.122306 Eh
Thermal correction to Gibbs Free Energy 0.073214 Eh
Sum of electronic and zero-point Energies -1022.094393 Eh
Sum of electronic and thermal Energies -1022.083770 Eh
Sum of electronic and thermal Enthalpies -1022.082826 Eh
Sum of electronic and thermal Free Energies -1022.131918 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2457 -1.6302 0.0025 1.6486

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.6660 -65.6217 -74.6373 -0.3289 0.0067 0.0087

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