GENERAL INFO

Title: 000142909
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76015
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 5 Cl 1 N 2 O 1
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: -837.715530311 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6924 -3.9148 0.0627 4.2654

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.6968 -57.4420 -62.1811 7.2066 0.2789 0.4436

JOB |

Energies

Energy Value Units
SCF Done: -837.715530102 Eh
Zero-point correction 0.097599 Eh
Thermal correction to Energy 0.105411 Eh
Thermal correction to Enthalpy 0.106355 Eh
Thermal correction to Gibbs Free Energy 0.064995 Eh
Sum of electronic and zero-point Energies -837.617931 Eh
Sum of electronic and thermal Energies -837.610119 Eh
Sum of electronic and thermal Enthalpies -837.609175 Eh
Sum of electronic and thermal Free Energies -837.650535 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6768 3.9215 0.0628 4.2654

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.1141 -56.3587 -62.1794 -9.3264 -0.2512 0.0729

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