GENERAL INFO

Title: 000294641
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186084
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H7ClN2O3
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: -989.183534044 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4907 0.3062 -1.8661 3.9700

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.7929 -76.6299 -63.7861 -6.3323 0.6871 2.1313

JOB |

Energies

Energy Value Units
SCF Done: -989.183570202 Eh
Zero-point correction 0.126639 Eh
Thermal correction to Energy 0.137718 Eh
Thermal correction to Enthalpy 0.138662 Eh
Thermal correction to Gibbs Free Energy 0.088327 Eh
Sum of electronic and zero-point Energies -989.056931 Eh
Sum of electronic and thermal Energies -989.045852 Eh
Sum of electronic and thermal Enthalpies -989.044908 Eh
Sum of electronic and thermal Free Energies -989.095243 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3891 -1.5989 -1.3100 3.9697

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.1203 -76.2959 -65.2125 -6.0556 4.4194 5.7425

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