GENERAL INFO

Title: 000074403
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42187
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: -837.692893471 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2949 3.1438 -0.0001 3.8923

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.2694 -59.3024 -59.2591 -7.7717 0.0001 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -837.692892048 Eh
Zero-point correction 0.095455 Eh
Thermal correction to Energy 0.103746 Eh
Thermal correction to Enthalpy 0.104691 Eh
Thermal correction to Gibbs Free Energy 0.061792 Eh
Sum of electronic and zero-point Energies -837.597437 Eh
Sum of electronic and thermal Energies -837.589146 Eh
Sum of electronic and thermal Enthalpies -837.588202 Eh
Sum of electronic and thermal Free Energies -837.631100 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3357 3.1137 0.0001 3.8923

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.8419 -58.7340 -59.2591 6.5979 0.0001 -0.0001

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