GENERAL INFO

Title: 000220780
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133163
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H8ClN5
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: -1004.56380426 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6649 -4.5414 -0.0011 4.5898

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.2601 -82.7479 -83.5802 16.2291 -0.0012 -0.0024

JOB |

Energies

Energy Value Units
SCF Done: -1004.56380879 Eh
Zero-point correction 0.153874 Eh
Thermal correction to Energy 0.166083 Eh
Thermal correction to Enthalpy 0.167027 Eh
Thermal correction to Gibbs Free Energy 0.114245 Eh
Sum of electronic and zero-point Energies -1004.409935 Eh
Sum of electronic and thermal Energies -1004.397726 Eh
Sum of electronic and thermal Enthalpies -1004.396782 Eh
Sum of electronic and thermal Free Energies -1004.449564 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2974 -4.5804 0.0011 4.5901

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.1705 -73.7616 -83.5803 -15.7077 -0.0011 0.0006

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