GENERAL INFO

Title: 000227517
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143128
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H10ClN5
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: -1196.05619636 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1279 3.9934 0.0867 4.1505

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.4301 -114.3020 -113.8587 9.2400 0.9649 -3.1971

JOB |

Energies

Energy Value Units
SCF Done: -1196.05622043 Eh
Zero-point correction 0.205980 Eh
Thermal correction to Energy 0.220231 Eh
Thermal correction to Enthalpy 0.221176 Eh
Thermal correction to Gibbs Free Energy 0.163393 Eh
Sum of electronic and zero-point Energies -1195.850240 Eh
Sum of electronic and thermal Energies -1195.835989 Eh
Sum of electronic and thermal Enthalpies -1195.835045 Eh
Sum of electronic and thermal Free Energies -1195.892827 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4250 -3.8931 -0.2044 4.1507

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.2562 -110.8518 -114.0513 -10.1005 -1.3293 -3.1098

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