GENERAL INFO

Title: 000094844
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61476
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 5 Cl 1 N 4
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: -910.025465238 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9566 -1.1297 0.0025 6.0628

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.7809 -74.9385 -70.1904 -3.6646 -0.0027 0.0017

JOB |

Energies

Energy Value Units
SCF Done: -910.025408367 Eh
Zero-point correction 0.109724 Eh
Thermal correction to Energy 0.118774 Eh
Thermal correction to Enthalpy 0.119718 Eh
Thermal correction to Gibbs Free Energy 0.073919 Eh
Sum of electronic and zero-point Energies -909.915684 Eh
Sum of electronic and thermal Energies -909.906634 Eh
Sum of electronic and thermal Enthalpies -909.905690 Eh
Sum of electronic and thermal Free Energies -909.951489 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0623 -0.0864 -0.0001 6.0629

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.2753 -73.0307 -70.1896 5.1659 0.0011 -0.0008

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