GENERAL INFO

Title: 000250593
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155881
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H7ClN2O2
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: -914.096289852 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0743 -2.3330 -0.0003 4.6950

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.9006 -70.7912 -63.0880 11.2616 0.0020 -0.0022

JOB |

Energies

Energy Value Units
SCF Done: -914.096275329 Eh
Zero-point correction 0.122311 Eh
Thermal correction to Energy 0.132657 Eh
Thermal correction to Enthalpy 0.133601 Eh
Thermal correction to Gibbs Free Energy 0.086464 Eh
Sum of electronic and zero-point Energies -913.973964 Eh
Sum of electronic and thermal Energies -913.963619 Eh
Sum of electronic and thermal Enthalpies -913.962674 Eh
Sum of electronic and thermal Free Energies -914.009812 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5385 1.2040 0.0003 4.6955

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.4412 -75.9168 -63.0879 9.5007 0.0007 0.0006

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