GENERAL INFO

Title: 000242235
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146188
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H8ClN3O2
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: -1083.48027323 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6423 3.5045 2.1245 4.4150

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.2962 -98.5259 -87.8551 5.6388 3.0810 -2.7850

JOB |

Energies

Energy Value Units
SCF Done: -1083.48027502 Eh
Zero-point correction 0.154730 Eh
Thermal correction to Energy 0.168252 Eh
Thermal correction to Enthalpy 0.169196 Eh
Thermal correction to Gibbs Free Energy 0.112746 Eh
Sum of electronic and zero-point Energies -1083.325545 Eh
Sum of electronic and thermal Energies -1083.312023 Eh
Sum of electronic and thermal Enthalpies -1083.311079 Eh
Sum of electronic and thermal Free Energies -1083.367529 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2954 -4.0399 1.2214 4.4149

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.6724 -94.7052 -86.7026 9.3093 -2.6402 -1.6894

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