GENERAL INFO

Title: 000227366
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143266
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H13ClN4
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: -1105.09738647 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0714 -0.5420 0.0001 7.0921

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.7908 -104.3959 -100.0419 -5.3911 0.0050 0.0024

JOB |

Energies

Energy Value Units
SCF Done: -1105.09742510 Eh
Zero-point correction 0.230361 Eh
Thermal correction to Energy 0.243720 Eh
Thermal correction to Enthalpy 0.244664 Eh
Thermal correction to Gibbs Free Energy 0.188517 Eh
Sum of electronic and zero-point Energies -1104.867064 Eh
Sum of electronic and thermal Energies -1104.853705 Eh
Sum of electronic and thermal Enthalpies -1104.852761 Eh
Sum of electronic and thermal Free Energies -1104.908908 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0895 0.1921 -0.0011 7.0921

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.4920 -103.8518 -100.0416 -4.4989 0.0047 0.0054

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