GENERAL INFO

Title: 000219772
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128629
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H12ClN5
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: -1235.28219524 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4096 2.2311 0.2811 6.7926

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.9776 -111.6860 -121.1450 8.2314 0.9159 1.3256

JOB |

Energies

Energy Value Units
SCF Done: -1235.28219815 Eh
Zero-point correction 0.233536 Eh
Thermal correction to Energy 0.249943 Eh
Thermal correction to Enthalpy 0.250888 Eh
Thermal correction to Gibbs Free Energy 0.188172 Eh
Sum of electronic and zero-point Energies -1235.048662 Eh
Sum of electronic and thermal Energies -1235.032255 Eh
Sum of electronic and thermal Enthalpies -1235.031311 Eh
Sum of electronic and thermal Free Energies -1235.094026 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4456 -2.1426 0.0061 6.7923

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.6935 -111.7578 -121.3293 -8.8923 0.0347 -0.0205

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