GENERAL INFO

Title: 000133527
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68305
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 11 Cl 1 N 4 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: -1292.27986522 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9225 -0.3959 0.1548 1.9689

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.0591 -133.2641 -117.6916 -5.6400 0.4883 1.7894

JOB |

Energies

Energy Value Units
SCF Done: -1292.27992501 Eh
Zero-point correction 0.221188 Eh
Thermal correction to Energy 0.237436 Eh
Thermal correction to Enthalpy 0.238380 Eh
Thermal correction to Gibbs Free Energy 0.176745 Eh
Sum of electronic and zero-point Energies -1292.058737 Eh
Sum of electronic and thermal Energies -1292.042489 Eh
Sum of electronic and thermal Enthalpies -1292.041545 Eh
Sum of electronic and thermal Free Energies -1292.103180 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9633 0.0723 0.1318 1.9690

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.2213 -129.3337 -117.6801 -10.4889 1.0296 1.5339

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