GENERAL INFO

Title: 000232168
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139385
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H7ClN4
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: -873.112706131 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2328 -3.5680 3.9621 5.4726

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.8753 -61.8174 -72.9601 9.1512 -18.9344 0.0798

JOB |

Energies

Energy Value Units
SCF Done: -873.112732559 Eh
Zero-point correction 0.122956 Eh
Thermal correction to Energy 0.133889 Eh
Thermal correction to Enthalpy 0.134833 Eh
Thermal correction to Gibbs Free Energy 0.085216 Eh
Sum of electronic and zero-point Energies -872.989777 Eh
Sum of electronic and thermal Energies -872.978844 Eh
Sum of electronic and thermal Enthalpies -872.977899 Eh
Sum of electronic and thermal Free Energies -873.027517 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7225 -4.5415 1.3828 5.4726

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8270 -57.9689 -65.0276 -20.5478 -0.3835 0.8860

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