GENERAL INFO

Title: 000291944
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181488
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H11Cl2N5O
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: -1731.79743488 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0596 5.7798 0.2161 5.7841

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.2032 -118.1210 -131.7983 8.5715 -8.2009 6.7316

JOB |

Energies

Energy Value Units
SCF Done: -1731.79737293 Eh
Zero-point correction 0.221137 Eh
Thermal correction to Energy 0.240109 Eh
Thermal correction to Enthalpy 0.241053 Eh
Thermal correction to Gibbs Free Energy 0.170479 Eh
Sum of electronic and zero-point Energies -1731.576236 Eh
Sum of electronic and thermal Energies -1731.557264 Eh
Sum of electronic and thermal Enthalpies -1731.556320 Eh
Sum of electronic and thermal Free Energies -1731.626894 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1621 -5.6571 -0.3251 5.7844

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.1148 -117.0215 -132.3910 14.5461 7.3378 -7.5786

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