GENERAL INFO

Title: 000263484
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162403
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H10Cl2N4O
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: -1676.44769637 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9139 -9.1643 0.0045 9.6164

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.4068 -126.6803 -127.1070 31.2760 -0.0130 0.0170

JOB |

Energies

Energy Value Units
SCF Done: -1676.44770695 Eh
Zero-point correction 0.203111 Eh
Thermal correction to Energy 0.221102 Eh
Thermal correction to Enthalpy 0.222047 Eh
Thermal correction to Gibbs Free Energy 0.154037 Eh
Sum of electronic and zero-point Energies -1676.244596 Eh
Sum of electronic and thermal Energies -1676.226605 Eh
Sum of electronic and thermal Enthalpies -1676.225660 Eh
Sum of electronic and thermal Free Energies -1676.293670 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1377 9.0903 0.0036 9.6166

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.4679 -130.5235 -127.1071 35.4095 0.0153 -0.0039

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