GENERAL INFO

Title: 000214642
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127883
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H5ClN4O2
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: -1212.48796098 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6443 1.5650 0.0002 3.9662

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.8935 -115.0335 -103.9810 -18.2457 -0.0048 -0.0013

JOB |

Energies

Energy Value Units
SCF Done: -1212.48795778 Eh
Zero-point correction 0.140284 Eh
Thermal correction to Energy 0.153291 Eh
Thermal correction to Enthalpy 0.154235 Eh
Thermal correction to Gibbs Free Energy 0.099126 Eh
Sum of electronic and zero-point Energies -1212.347674 Eh
Sum of electronic and thermal Energies -1212.334667 Eh
Sum of electronic and thermal Enthalpies -1212.333722 Eh
Sum of electronic and thermal Free Energies -1212.388831 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6209 -1.6184 -0.0002 3.9661

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.6460 -115.6233 -103.9811 17.2691 0.0045 -0.0013

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