GENERAL INFO

Title: 000054883
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34560
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 7 Cl 2 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: -1805.40976672 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7309 -1.2970 1.4821 2.6220

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.6704 -122.8767 -122.2811 0.6347 3.4206 1.7436

JOB |

Energies

Energy Value Units
SCF Done: -1805.40971085 Eh
Zero-point correction 0.157487 Eh
Thermal correction to Energy 0.175390 Eh
Thermal correction to Enthalpy 0.176334 Eh
Thermal correction to Gibbs Free Energy 0.107968 Eh
Sum of electronic and zero-point Energies -1805.252224 Eh
Sum of electronic and thermal Energies -1805.234321 Eh
Sum of electronic and thermal Enthalpies -1805.233377 Eh
Sum of electronic and thermal Free Energies -1805.301743 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9212 -1.2222 1.3009 2.6224

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.3361 -123.4321 -122.4256 0.0805 3.1213 2.2275

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