GENERAL INFO

Title: 000164871
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104090
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: -837.737846347 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3574 1.5180 0.0000 2.8038

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.8839 -53.7351 -59.2328 -8.6200 0.0002 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -837.737821492 Eh
Zero-point correction 0.096968 Eh
Thermal correction to Energy 0.105115 Eh
Thermal correction to Enthalpy 0.106059 Eh
Thermal correction to Gibbs Free Energy 0.063667 Eh
Sum of electronic and zero-point Energies -837.640853 Eh
Sum of electronic and thermal Energies -837.632707 Eh
Sum of electronic and thermal Enthalpies -837.631762 Eh
Sum of electronic and thermal Free Energies -837.674154 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2165 1.7170 0.0000 2.8038

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.8843 -52.1881 -59.2323 -6.4906 0.0003 0.0002

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