GENERAL INFO

Title: 000147460
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78022
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 11 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: -1249.40827943 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0268 3.0760 -3.1404 4.8407

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.4247 -117.5417 -105.7347 -8.3331 -3.8587 0.6276

JOB |

Energies

Energy Value Units
SCF Done: -1249.40820781 Eh
Zero-point correction 0.204780 Eh
Thermal correction to Energy 0.222505 Eh
Thermal correction to Enthalpy 0.223449 Eh
Thermal correction to Gibbs Free Energy 0.157653 Eh
Sum of electronic and zero-point Energies -1249.203427 Eh
Sum of electronic and thermal Energies -1249.185703 Eh
Sum of electronic and thermal Enthalpies -1249.184759 Eh
Sum of electronic and thermal Free Energies -1249.250555 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7097 -4.3213 1.3563 4.8411

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.5938 -113.0804 -107.5597 11.2467 8.5094 -3.9739

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