GENERAL INFO

Title: 000034197
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21405
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 2 Cl 1 N 3 O 6
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: -1304.14373353 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7743 1.8760 -0.0001 2.5821

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.2745 -97.2989 -101.0759 0.2922 0.0069 0.0131

JOB |

Energies

Energy Value Units
SCF Done: -1304.14374122 Eh
Zero-point correction 0.090875 Eh
Thermal correction to Energy 0.103425 Eh
Thermal correction to Enthalpy 0.104369 Eh
Thermal correction to Gibbs Free Energy 0.050336 Eh
Sum of electronic and zero-point Energies -1304.052866 Eh
Sum of electronic and thermal Energies -1304.040316 Eh
Sum of electronic and thermal Enthalpies -1304.039372 Eh
Sum of electronic and thermal Free Energies -1304.093405 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6216 2.0092 0.0001 2.5819

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.8056 -98.3818 -101.0757 -2.4309 0.0079 -0.0126

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