GENERAL INFO

Title: 000094904
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61417
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 4 Cl 1 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: -926.074469568 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2496 7.8068 0.0000 10.0002

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.7048 -65.5457 -71.6400 5.8668 0.0001 0.0004

JOB |

Energies

Energy Value Units
SCF Done: -926.074472518 Eh
Zero-point correction 0.098955 Eh
Thermal correction to Energy 0.107626 Eh
Thermal correction to Enthalpy 0.108571 Eh
Thermal correction to Gibbs Free Energy 0.064880 Eh
Sum of electronic and zero-point Energies -925.975518 Eh
Sum of electronic and thermal Energies -925.966846 Eh
Sum of electronic and thermal Enthalpies -925.965902 Eh
Sum of electronic and thermal Free Energies -926.009592 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3742 6.7538 0.0000 9.9997

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.9099 -67.6075 -71.6407 -7.4476 0.0002 -0.0005

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