GENERAL INFO

Title: 000159929
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96372
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 12 Cl 2 N 6 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: -1901.19453067 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9323 2.4178 -1.8000 3.5804

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.9465 -163.7302 -149.6544 -5.8066 0.5702 2.8427

JOB |

Energies

Energy Value Units
SCF Done: -1901.19455457 Eh
Zero-point correction 0.255518 Eh
Thermal correction to Energy 0.276752 Eh
Thermal correction to Enthalpy 0.277696 Eh
Thermal correction to Gibbs Free Energy 0.202713 Eh
Sum of electronic and zero-point Energies -1900.939036 Eh
Sum of electronic and thermal Energies -1900.917803 Eh
Sum of electronic and thermal Enthalpies -1900.916859 Eh
Sum of electronic and thermal Free Energies -1900.991842 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0495 -3.1914 -1.2387 3.5806

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.2210 -161.3139 -149.2683 -10.6322 0.3680 0.1451

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