GENERAL INFO

Title: 000142258
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76526
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: -837.723256261 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4160 -2.0053 0.0010 2.0480

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.3673 -60.5686 -59.1689 -5.9615 0.0023 0.0013

JOB |

Energies

Energy Value Units
SCF Done: -837.723259119 Eh
Zero-point correction 0.096552 Eh
Thermal correction to Energy 0.104747 Eh
Thermal correction to Enthalpy 0.105691 Eh
Thermal correction to Gibbs Free Energy 0.062927 Eh
Sum of electronic and zero-point Energies -837.626707 Eh
Sum of electronic and thermal Energies -837.618512 Eh
Sum of electronic and thermal Enthalpies -837.617568 Eh
Sum of electronic and thermal Free Energies -837.660332 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4024 -2.0080 0.0005 2.0479

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.1580 -60.7808 -59.1689 -6.6972 0.0018 -0.0005

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