GENERAL INFO

Title: 000087296
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57005
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 7 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: -838.946976457 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2565 -2.4549 1.4927 2.8845

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.9918 -68.2223 -60.2348 12.3504 -3.1053 -1.0027

JOB |

Energies

Energy Value Units
SCF Done: -838.946967234 Eh
Zero-point correction 0.118830 Eh
Thermal correction to Energy 0.128719 Eh
Thermal correction to Enthalpy 0.129663 Eh
Thermal correction to Gibbs Free Energy 0.081328 Eh
Sum of electronic and zero-point Energies -838.828137 Eh
Sum of electronic and thermal Energies -838.818248 Eh
Sum of electronic and thermal Enthalpies -838.817304 Eh
Sum of electronic and thermal Free Energies -838.865639 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2257 2.0305 2.0363 2.8845

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.1192 -74.3291 -57.2942 8.2413 6.0547 -0.2774

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