GENERAL INFO

Title: 000240899
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148301
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H11ClN4
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: -1103.93257663 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0297 0.4278 0.0904 3.0610

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.4837 -80.8790 -105.6430 12.8904 2.5251 3.9959

JOB |

Energies

Energy Value Units
SCF Done: -1103.93253681 Eh
Zero-point correction 0.206029 Eh
Thermal correction to Energy 0.220288 Eh
Thermal correction to Enthalpy 0.221233 Eh
Thermal correction to Gibbs Free Energy 0.164065 Eh
Sum of electronic and zero-point Energies -1103.726508 Eh
Sum of electronic and thermal Energies -1103.712248 Eh
Sum of electronic and thermal Enthalpies -1103.711304 Eh
Sum of electronic and thermal Free Energies -1103.768472 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0565 0.1600 0.0044 3.0607

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.3418 -78.0775 -106.2650 -9.7960 0.0091 0.0337

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