GENERAL INFO

Title: 000224168
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131173
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H4ClN3O2
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: -966.920689871 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2510 2.9793 0.0258 3.2313

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.5064 -68.6807 -70.2368 -7.9171 0.0297 0.2875

JOB |

Energies

Energy Value Units
SCF Done: -966.920697254 Eh
Zero-point correction 0.095479 Eh
Thermal correction to Energy 0.104706 Eh
Thermal correction to Enthalpy 0.105650 Eh
Thermal correction to Gibbs Free Energy 0.060316 Eh
Sum of electronic and zero-point Energies -966.825218 Eh
Sum of electronic and thermal Energies -966.815991 Eh
Sum of electronic and thermal Enthalpies -966.815047 Eh
Sum of electronic and thermal Free Energies -966.860381 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7125 3.1519 -0.0006 3.2314

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.0028 -71.0381 -70.2422 -9.7111 0.0007 0.0033

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