GENERAL INFO

Title: 000033570
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21754
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 7 Cl 2 N 3 O 1
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: -1391.63989006 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2453 0.9526 -0.0035 4.3508

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.5819 -91.6486 -81.4290 -1.7815 0.0074 0.0537

JOB |

Energies

Energy Value Units
SCF Done: -1391.63987454 Eh
Zero-point correction 0.130514 Eh
Thermal correction to Energy 0.142641 Eh
Thermal correction to Enthalpy 0.143585 Eh
Thermal correction to Gibbs Free Energy 0.090181 Eh
Sum of electronic and zero-point Energies -1391.509360 Eh
Sum of electronic and thermal Energies -1391.497234 Eh
Sum of electronic and thermal Enthalpies -1391.496290 Eh
Sum of electronic and thermal Free Energies -1391.549694 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2791 0.7874 -0.0006 4.3510

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.6926 -91.9389 -81.4284 1.1432 -0.0031 0.0040

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