GENERAL INFO

Title: 000245502
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152415
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H11Cl2N3O6
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: -2074.07030484 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9302 -3.7796 1.9617 4.6754

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.1229 -170.7146 -162.6486 -7.0527 -23.6110 1.4514

JOB |

Energies

Energy Value Units
SCF Done: -2074.07028431 Eh
Zero-point correction 0.242157 Eh
Thermal correction to Energy 0.265306 Eh
Thermal correction to Enthalpy 0.266250 Eh
Thermal correction to Gibbs Free Energy 0.184412 Eh
Sum of electronic and zero-point Energies -2073.828127 Eh
Sum of electronic and thermal Energies -2073.804978 Eh
Sum of electronic and thermal Enthalpies -2073.804034 Eh
Sum of electronic and thermal Free Energies -2073.885873 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3950 3.3449 2.9546 4.6759

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.8637 -174.3264 -159.6475 -13.8848 19.2501 -3.8096

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