GENERAL INFO

Title: 000094983
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61347
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 3 Cl 1 N 4 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: -945.939687732 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5977 3.2372 -0.0004 5.6230

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.2310 -78.9678 -69.6365 -12.4225 0.0034 0.0016

JOB |

Energies

Energy Value Units
SCF Done: -945.939693904 Eh
Zero-point correction 0.087372 Eh
Thermal correction to Energy 0.095654 Eh
Thermal correction to Enthalpy 0.096599 Eh
Thermal correction to Gibbs Free Energy 0.053385 Eh
Sum of electronic and zero-point Energies -945.852322 Eh
Sum of electronic and thermal Energies -945.844039 Eh
Sum of electronic and thermal Enthalpies -945.843095 Eh
Sum of electronic and thermal Free Energies -945.886309 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7945 -4.1496 -0.0004 5.6229

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.8762 -83.8021 -69.6370 -6.3487 -0.0027 -0.0022

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