GENERAL INFO

Title: 000164886
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104076
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: -837.739855236 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0954 2.1148 0.0000 2.1169

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.6821 -51.8275 -59.2377 3.5847 0.0005 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -837.739836299 Eh
Zero-point correction 0.096895 Eh
Thermal correction to Energy 0.105118 Eh
Thermal correction to Enthalpy 0.106062 Eh
Thermal correction to Gibbs Free Energy 0.063401 Eh
Sum of electronic and zero-point Energies -837.642941 Eh
Sum of electronic and thermal Energies -837.634719 Eh
Sum of electronic and thermal Enthalpies -837.633774 Eh
Sum of electronic and thermal Free Energies -837.676436 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2438 2.1027 0.0000 2.1168

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.2630 -51.7310 -59.2375 -2.9365 0.0004 -0.0002

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