GENERAL INFO

Title: 000003519
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1882
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 9 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: -1507.06550191 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2349 -0.3673 0.7612 4.3184

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.0608 -105.1878 -100.3387 0.9444 -0.7901 -2.8971

JOB |

Energies

Energy Value Units
SCF Done: -1507.06547560 Eh
Zero-point correction 0.171894 Eh
Thermal correction to Energy 0.186598 Eh
Thermal correction to Enthalpy 0.187542 Eh
Thermal correction to Gibbs Free Energy 0.127122 Eh
Sum of electronic and zero-point Energies -1506.893582 Eh
Sum of electronic and thermal Energies -1506.878878 Eh
Sum of electronic and thermal Enthalpies -1506.877934 Eh
Sum of electronic and thermal Free Energies -1506.938354 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2584 -0.0423 0.7168 4.3185

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.4554 -106.5414 -98.8288 -0.4181 -0.2982 -0.2419

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