GENERAL INFO

Title: 000236125
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136663
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H5ClN2O2
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: -912.951541353 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9287 4.0414 -2.2123 4.7000

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.7223 -59.2885 -64.8671 -1.1944 3.7127 -3.0744

JOB |

Energies

Energy Value Units
SCF Done: -912.951537868 Eh
Zero-point correction 0.103802 Eh
Thermal correction to Energy 0.112666 Eh
Thermal correction to Enthalpy 0.113610 Eh
Thermal correction to Gibbs Free Energy 0.068486 Eh
Sum of electronic and zero-point Energies -912.847736 Eh
Sum of electronic and thermal Energies -912.838872 Eh
Sum of electronic and thermal Enthalpies -912.837928 Eh
Sum of electronic and thermal Free Energies -912.883052 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7069 -3.9147 2.5035 4.7002

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2285 -60.7519 -63.5151 1.2755 -2.0246 -3.4002

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