GENERAL INFO

Title: 000135897
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70072
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 10 Cl 2 N 2 O 3
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: -1489.09788274 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5602 -0.8243 -0.0883 1.0005

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.9262 -89.9426 -97.0348 15.9852 -3.0476 -3.2963

JOB |

Energies

Energy Value Units
SCF Done: -1489.09789158 Eh
Zero-point correction 0.168991 Eh
Thermal correction to Energy 0.183877 Eh
Thermal correction to Enthalpy 0.184821 Eh
Thermal correction to Gibbs Free Energy 0.123846 Eh
Sum of electronic and zero-point Energies -1488.928901 Eh
Sum of electronic and thermal Energies -1488.914015 Eh
Sum of electronic and thermal Enthalpies -1488.913071 Eh
Sum of electronic and thermal Free Energies -1488.974045 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5784 -0.3189 -0.7517 1.0007

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.2002 -94.0393 -94.3913 9.8872 12.5286 3.7743

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