GENERAL INFO

Title: 000285569
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179202
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H7ClN2O3
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: -1179.56675936 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2833 -0.3185 -1.4053 1.9295

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7108 -99.5590 -101.4791 -0.3924 2.9028 6.0299

JOB |

Energies

Energy Value Units
SCF Done: -1179.56674934 Eh
Zero-point correction 0.158054 Eh
Thermal correction to Energy 0.171488 Eh
Thermal correction to Enthalpy 0.172432 Eh
Thermal correction to Gibbs Free Energy 0.117007 Eh
Sum of electronic and zero-point Energies -1179.408696 Eh
Sum of electronic and thermal Energies -1179.395261 Eh
Sum of electronic and thermal Enthalpies -1179.394317 Eh
Sum of electronic and thermal Free Energies -1179.449743 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3603 0.3490 -1.3234 1.9297

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.1719 -98.7297 -102.1839 0.0015 -3.2116 -5.8235

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