GENERAL INFO

Title: 000288711
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183919
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H3Cl2N3O
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: -1427.28162482 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2629 4.1589 0.0019 5.9556

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.1034 -89.2206 -87.4116 -6.5894 -0.0044 -0.0027

JOB |

Energies

Energy Value Units
SCF Done: -1427.28163295 Eh
Zero-point correction 0.092588 Eh
Thermal correction to Energy 0.103160 Eh
Thermal correction to Enthalpy 0.104105 Eh
Thermal correction to Gibbs Free Energy 0.055168 Eh
Sum of electronic and zero-point Energies -1427.189045 Eh
Sum of electronic and thermal Energies -1427.178472 Eh
Sum of electronic and thermal Enthalpies -1427.177528 Eh
Sum of electronic and thermal Free Energies -1427.226465 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1869 5.0313 0.0019 5.9557

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.8207 -95.1406 -87.4118 -11.3682 -0.0045 -0.0041

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