GENERAL INFO

Title: 000021385
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14365
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 7 Cl 2 N 3 O 2
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: -1466.78156712 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5223 -1.4647 -0.0014 1.5550

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8610 -88.3483 -89.0036 -19.4917 -0.0019 -0.0022

JOB |

Energies

Energy Value Units
SCF Done: -1466.78155260 Eh
Zero-point correction 0.134715 Eh
Thermal correction to Energy 0.148188 Eh
Thermal correction to Enthalpy 0.149132 Eh
Thermal correction to Gibbs Free Energy 0.092577 Eh
Sum of electronic and zero-point Energies -1466.646837 Eh
Sum of electronic and thermal Energies -1466.633364 Eh
Sum of electronic and thermal Enthalpies -1466.632420 Eh
Sum of electronic and thermal Free Energies -1466.688975 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1345 -1.5492 0.0014 1.5550

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.5174 -73.3498 -89.0029 15.2434 -0.0032 -0.0001

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