GENERAL INFO

Title: 000035059
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26706
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 5 Cl 4 N 5
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: -2306.62343976 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7656 1.6595 0.1061 6.0006

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.2631 -92.9568 -111.7456 2.5059 2.4931 5.7382

JOB |

Energies

Energy Value Units
SCF Done: -2306.62339461 Eh
Zero-point correction 0.114648 Eh
Thermal correction to Energy 0.128886 Eh
Thermal correction to Enthalpy 0.129831 Eh
Thermal correction to Gibbs Free Energy 0.071951 Eh
Sum of electronic and zero-point Energies -2306.508746 Eh
Sum of electronic and thermal Energies -2306.494508 Eh
Sum of electronic and thermal Enthalpies -2306.493564 Eh
Sum of electronic and thermal Free Energies -2306.551444 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7572 1.6509 0.3696 6.0007

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.7666 -94.6316 -109.9035 0.7966 2.4254 8.0640

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