GENERAL INFO

Title: 000265848
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166308
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H5ClN2O5
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: -1442.62239555 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3410 4.8558 0.1368 4.8697

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.7490 -125.9126 -124.5871 0.7273 -0.7145 2.0099

JOB |

Energies

Energy Value Units
SCF Done: -1442.62239893 Eh
Zero-point correction 0.158641 Eh
Thermal correction to Energy 0.175203 Eh
Thermal correction to Enthalpy 0.176147 Eh
Thermal correction to Gibbs Free Energy 0.112725 Eh
Sum of electronic and zero-point Energies -1442.463757 Eh
Sum of electronic and thermal Energies -1442.447196 Eh
Sum of electronic and thermal Enthalpies -1442.446252 Eh
Sum of electronic and thermal Free Energies -1442.509674 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0938 -4.8670 -0.1254 4.8695

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.6245 -127.2465 -124.6010 0.9371 0.9234 1.9427

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