GENERAL INFO

Title: 000282949
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180603
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H3ClN2O6
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: -1250.16313664 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6674 4.4461 -0.1155 5.1861

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.9776 -90.3160 -89.2040 4.6066 -0.0784 0.1887

JOB |

Energies

Energy Value Units
SCF Done: -1250.16316468 Eh
Zero-point correction 0.097689 Eh
Thermal correction to Energy 0.109751 Eh
Thermal correction to Enthalpy 0.110695 Eh
Thermal correction to Gibbs Free Energy 0.058022 Eh
Sum of electronic and zero-point Energies -1250.065476 Eh
Sum of electronic and thermal Energies -1250.053414 Eh
Sum of electronic and thermal Enthalpies -1250.052469 Eh
Sum of electronic and thermal Free Energies -1250.105143 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6583 3.6758 -0.0030 5.1860

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.1140 -95.7745 -89.1945 9.0054 -0.0116 0.0285

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