GENERAL INFO

Title: 000088504
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56437
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 4 Cl 1 N 3 O 2
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: -1043.01592570 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4082 3.6949 0.0021 5.7519

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.4741 -86.7282 -81.3861 -8.8075 0.0017 0.0049

JOB |

Energies

Energy Value Units
SCF Done: -1043.01589467 Eh
Zero-point correction 0.105894 Eh
Thermal correction to Energy 0.117249 Eh
Thermal correction to Enthalpy 0.118193 Eh
Thermal correction to Gibbs Free Energy 0.067810 Eh
Sum of electronic and zero-point Energies -1042.910001 Eh
Sum of electronic and thermal Energies -1042.898646 Eh
Sum of electronic and thermal Enthalpies -1042.897702 Eh
Sum of electronic and thermal Free Energies -1042.948084 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3374 -2.1431 0.0006 5.7516

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.1917 -93.9677 -81.3848 7.0575 -0.0008 0.0025

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