GENERAL INFO

Title: 000035485
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24446
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 9 Cl 4 N 5 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: -2650.53327066 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7716 -3.8959 -0.2242 5.4271

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.0418 -148.7174 -156.4221 16.8500 2.2422 -1.8080

JOB |

Energies

Energy Value Units
SCF Done: -2650.53331493 Eh
Zero-point correction 0.201159 Eh
Thermal correction to Energy 0.222516 Eh
Thermal correction to Enthalpy 0.223460 Eh
Thermal correction to Gibbs Free Energy 0.145993 Eh
Sum of electronic and zero-point Energies -2650.332156 Eh
Sum of electronic and thermal Energies -2650.310799 Eh
Sum of electronic and thermal Enthalpies -2650.309855 Eh
Sum of electronic and thermal Free Energies -2650.387322 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1820 3.4509 -0.2372 5.4272

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.8527 -143.9725 -156.3087 14.7194 -1.4231 0.4966

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