GENERAL INFO

Title: 000245108
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148698
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H5ClN2O5
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: -1252.34094898 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1125 -0.4418 -0.0901 1.2004

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.3518 -121.0282 -97.8386 -0.7742 -0.6825 -0.7429

JOB |

Energies

Energy Value Units
SCF Done: -1252.34095795 Eh
Zero-point correction 0.127658 Eh
Thermal correction to Energy 0.142428 Eh
Thermal correction to Enthalpy 0.143372 Eh
Thermal correction to Gibbs Free Energy 0.083505 Eh
Sum of electronic and zero-point Energies -1252.213300 Eh
Sum of electronic and thermal Energies -1252.198530 Eh
Sum of electronic and thermal Enthalpies -1252.197586 Eh
Sum of electronic and thermal Free Energies -1252.257453 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0292 0.6101 -0.0986 1.2005

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.3233 -120.5124 -97.8472 -2.6809 0.8338 0.8510

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