GENERAL INFO

Title: 000223729
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131590
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: -1235.27948315 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9939 1.2220 0.3865 5.1557

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.4491 -120.0495 -112.3418 12.1975 -0.7001 -4.8254

JOB |

Energies

Energy Value Units
SCF Done: -1235.27949734 Eh
Zero-point correction 0.232729 Eh
Thermal correction to Energy 0.249494 Eh
Thermal correction to Enthalpy 0.250439 Eh
Thermal correction to Gibbs Free Energy 0.186483 Eh
Sum of electronic and zero-point Energies -1235.046768 Eh
Sum of electronic and thermal Energies -1235.030003 Eh
Sum of electronic and thermal Enthalpies -1235.029059 Eh
Sum of electronic and thermal Free Energies -1235.093014 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1004 0.7415 -0.1406 5.1560

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.9832 -117.2779 -112.5584 -12.0329 -0.4536 4.2572

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