GENERAL INFO

Title: 000071766
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46229
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 7 Cl 1 N 6 O 2
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: -1208.92808033 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0454 3.7070 -0.5272 3.8875

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.2886 -113.1732 -96.3016 -12.6033 3.1223 0.8873

JOB |

Energies

Energy Value Units
SCF Done: -1208.92808083 Eh
Zero-point correction 0.155603 Eh
Thermal correction to Energy 0.169906 Eh
Thermal correction to Enthalpy 0.170850 Eh
Thermal correction to Gibbs Free Energy 0.112243 Eh
Sum of electronic and zero-point Energies -1208.772478 Eh
Sum of electronic and thermal Energies -1208.758175 Eh
Sum of electronic and thermal Enthalpies -1208.757231 Eh
Sum of electronic and thermal Free Energies -1208.815838 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1072 3.7041 0.4068 3.8874

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.8864 -113.2587 -96.1917 14.2538 2.7159 -0.1751

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