GENERAL INFO

Title: 000124670
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90653
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 11 Cl 1 N 4 O 1
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: -1064.89089678 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3008 1.7531 -0.5306 2.2466

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.8331 -93.3240 -90.2337 9.1166 0.5472 -3.9356

JOB |

Energies

Energy Value Units
SCF Done: -1064.89085032 Eh
Zero-point correction 0.192689 Eh
Thermal correction to Energy 0.206568 Eh
Thermal correction to Enthalpy 0.207512 Eh
Thermal correction to Gibbs Free Energy 0.148009 Eh
Sum of electronic and zero-point Energies -1064.698162 Eh
Sum of electronic and thermal Energies -1064.684283 Eh
Sum of electronic and thermal Enthalpies -1064.683338 Eh
Sum of electronic and thermal Free Energies -1064.742841 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1918 1.7990 0.6249 2.2466

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.3035 -92.7120 -89.4183 -10.5215 -0.7229 2.5601

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