GENERAL INFO

Title: 000035060
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26703
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 4 Cl 5 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: -2765.97980123 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2492 0.0014 1.0061 5.3447

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.5682 -103.7585 -124.0432 0.0024 -2.4499 -0.0034

JOB |

Energies

Energy Value Units
SCF Done: -2765.97980236 Eh
Zero-point correction 0.103925 Eh
Thermal correction to Energy 0.119434 Eh
Thermal correction to Enthalpy 0.120378 Eh
Thermal correction to Gibbs Free Energy 0.059630 Eh
Sum of electronic and zero-point Energies -2765.875877 Eh
Sum of electronic and thermal Energies -2765.860369 Eh
Sum of electronic and thermal Enthalpies -2765.859425 Eh
Sum of electronic and thermal Free Energies -2765.920172 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2509 0.0018 -0.9974 5.3447

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.7480 -103.7585 -124.0692 -0.0006 -3.0256 0.0077

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