GENERAL INFO

Title: 000277167
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174126
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5HClN2O2
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: -910.482926088 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6113 -0.5087 0.0000 2.6604

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.6912 -62.3301 -60.6558 5.9644 -0.0003 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -910.482899666 Eh
Zero-point correction 0.055322 Eh
Thermal correction to Energy 0.063821 Eh
Thermal correction to Enthalpy 0.064766 Eh
Thermal correction to Gibbs Free Energy 0.020962 Eh
Sum of electronic and zero-point Energies -910.427578 Eh
Sum of electronic and thermal Energies -910.419078 Eh
Sum of electronic and thermal Enthalpies -910.418134 Eh
Sum of electronic and thermal Free Energies -910.461938 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9428 -1.8175 0.0000 2.6604

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.9162 -61.5334 -60.6559 -5.8204 -0.0001 -0.0004

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