GENERAL INFO

Title: 000035662
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24244
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 2 Cl 5 N 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: -2655.37077794 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 1.8457 0.0003 1.8457

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.8257 -116.7991 -108.5365 -0.0010 0.0016 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -2655.37077794 Eh
Zero-point correction 0.070694 Eh
Thermal correction to Energy 0.083853 Eh
Thermal correction to Enthalpy 0.084797 Eh
Thermal correction to Gibbs Free Energy 0.024350 Eh
Sum of electronic and zero-point Energies -2655.300084 Eh
Sum of electronic and thermal Energies -2655.286925 Eh
Sum of electronic and thermal Enthalpies -2655.285981 Eh
Sum of electronic and thermal Free Energies -2655.346428 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 1.8457 -0.0003 1.8457

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.8257 -115.9742 -108.5365 0.0000 0.0016 -0.0001

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