GENERAL INFO

Title: 000056164
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36654
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 6 Cl 1 N 3 O 2
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: -968.083969183 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.0280 2.1501 -0.0026 9.2805

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.2219 -72.5898 -68.8735 1.1968 -0.0025 0.0007

JOB |

Energies

Energy Value Units
SCF Done: -968.083952063 Eh
Zero-point correction 0.115850 Eh
Thermal correction to Energy 0.126906 Eh
Thermal correction to Enthalpy 0.127850 Eh
Thermal correction to Gibbs Free Energy 0.077735 Eh
Sum of electronic and zero-point Energies -967.968102 Eh
Sum of electronic and thermal Energies -967.957046 Eh
Sum of electronic and thermal Enthalpies -967.956102 Eh
Sum of electronic and thermal Free Energies -968.006217 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.8239 2.8753 -0.0008 9.2806

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.1889 -74.3649 -68.8735 3.4643 -0.0023 -0.0004

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