GENERAL INFO

Title: 000255235
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156689
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H7Cl2N3O2
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: -1542.97273110 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9450 6.4372 -0.0011 6.7246

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.6308 -97.8452 -103.7899 -24.9685 0.0070 0.0031

JOB |

Energies

Energy Value Units
SCF Done: -1542.97270154 Eh
Zero-point correction 0.148113 Eh
Thermal correction to Energy 0.162100 Eh
Thermal correction to Enthalpy 0.163044 Eh
Thermal correction to Gibbs Free Energy 0.105434 Eh
Sum of electronic and zero-point Energies -1542.824589 Eh
Sum of electronic and thermal Energies -1542.810602 Eh
Sum of electronic and thermal Enthalpies -1542.809658 Eh
Sum of electronic and thermal Free Energies -1542.867267 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1637 6.3672 0.0011 6.7248

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.3540 -101.8409 -103.7895 26.7661 0.0077 -0.0021

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