GENERAL INFO

Title: 000249895
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152977
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H8ClN5O2
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: -1192.88940207 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8335 1.0403 -2.9344 6.6123

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.9771 -96.3967 -101.0064 0.0814 -1.9053 -2.6809

JOB |

Energies

Energy Value Units
SCF Done: -1192.88940196 Eh
Zero-point correction 0.167492 Eh
Thermal correction to Energy 0.181972 Eh
Thermal correction to Enthalpy 0.182917 Eh
Thermal correction to Gibbs Free Energy 0.123417 Eh
Sum of electronic and zero-point Energies -1192.721910 Eh
Sum of electronic and thermal Energies -1192.707430 Eh
Sum of electronic and thermal Enthalpies -1192.706485 Eh
Sum of electronic and thermal Free Energies -1192.765985 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0435 -0.0933 -2.6817 6.6124

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.4190 -97.8389 -98.9614 -0.3878 1.3549 3.4237

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