GENERAL INFO

Title: 000232055
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135513
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H5ClN2O4
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: -1139.26676292 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5102 0.0047 -0.1089 4.5116

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.6997 -91.0653 -86.9937 2.9956 0.0511 0.0292

JOB |

Energies

Energy Value Units
SCF Done: -1139.26674138 Eh
Zero-point correction 0.121312 Eh
Thermal correction to Energy 0.133337 Eh
Thermal correction to Enthalpy 0.134281 Eh
Thermal correction to Gibbs Free Energy 0.082338 Eh
Sum of electronic and zero-point Energies -1139.145430 Eh
Sum of electronic and thermal Energies -1139.133404 Eh
Sum of electronic and thermal Enthalpies -1139.132460 Eh
Sum of electronic and thermal Free Energies -1139.184404 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5044 0.2517 0.0029 4.5114

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.3057 -91.5284 -86.9977 4.1607 0.0107 -0.0122

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