GENERAL INFO

Title: 000272525
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171185
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H15ClN4
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: -1182.40217217 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4754 -5.4883 0.7084 5.5542

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.2815 -102.8103 -115.0599 0.6791 -3.0431 -0.3966

JOB |

Energies

Energy Value Units
SCF Done: -1182.40212712 Eh
Zero-point correction 0.260486 Eh
Thermal correction to Energy 0.277188 Eh
Thermal correction to Enthalpy 0.278133 Eh
Thermal correction to Gibbs Free Energy 0.213205 Eh
Sum of electronic and zero-point Energies -1182.141641 Eh
Sum of electronic and thermal Energies -1182.124939 Eh
Sum of electronic and thermal Enthalpies -1182.123994 Eh
Sum of electronic and thermal Free Energies -1182.188922 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9945 5.4585 -0.2540 5.5541

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.2584 -102.3220 -114.5107 6.2354 1.5992 -2.1701

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