GENERAL INFO

Title: 000271560
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171951
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H9ClN2O3
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: -990.475309525 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4567 2.0318 1.0716 2.7201

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.8750 -76.3309 -72.8037 -1.1326 -14.2113 2.6943

JOB |

Energies

Energy Value Units
SCF Done: -990.475301914 Eh
Zero-point correction 0.149924 Eh
Thermal correction to Energy 0.162769 Eh
Thermal correction to Enthalpy 0.163713 Eh
Thermal correction to Gibbs Free Energy 0.109117 Eh
Sum of electronic and zero-point Energies -990.325378 Eh
Sum of electronic and thermal Energies -990.312533 Eh
Sum of electronic and thermal Enthalpies -990.311589 Eh
Sum of electronic and thermal Free Energies -990.366185 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4553 -1.9461 -1.2221 2.7201

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.5325 -75.5814 -73.2969 0.3477 14.0924 2.7807

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