GENERAL INFO

Title: 000260645
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159349
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H5ClN2O3
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: -1140.19074013 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.1364 -0.1000 0.0004 8.1371

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.5936 -93.8893 -92.6821 6.4152 -0.0044 -0.0026

JOB |

Energies

Energy Value Units
SCF Done: -1140.19074061 Eh
Zero-point correction 0.128489 Eh
Thermal correction to Energy 0.140312 Eh
Thermal correction to Enthalpy 0.141256 Eh
Thermal correction to Gibbs Free Energy 0.089360 Eh
Sum of electronic and zero-point Energies -1140.062252 Eh
Sum of electronic and thermal Energies -1140.050429 Eh
Sum of electronic and thermal Enthalpies -1140.049485 Eh
Sum of electronic and thermal Free Energies -1140.101381 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.0798 -0.9635 -0.0004 8.1370

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.7720 -91.7677 -92.6817 -7.9368 0.0042 -0.0030

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