GENERAL INFO

Title: 000222668
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132470
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H8ClN5O2
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: -1116.86566033 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9806 -7.8433 -0.6295 9.3123

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.1856 -94.8605 -90.1170 14.5832 -0.5333 -0.4975

JOB |

Energies

Energy Value Units
SCF Done: -1116.86564383 Eh
Zero-point correction 0.157044 Eh
Thermal correction to Energy 0.170997 Eh
Thermal correction to Enthalpy 0.171942 Eh
Thermal correction to Gibbs Free Energy 0.114888 Eh
Sum of electronic and zero-point Energies -1116.708600 Eh
Sum of electronic and thermal Energies -1116.694646 Eh
Sum of electronic and thermal Enthalpies -1116.693702 Eh
Sum of electronic and thermal Free Energies -1116.750756 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3794 6.7724 0.3918 9.3122

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.3673 -98.3506 -90.2195 -9.7479 -1.0401 0.7171

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