GENERAL INFO

Title: 000095057
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61285
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: -910.019760513 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4218 3.3426 0.0000 5.5430

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.6557 -82.1017 -70.2265 9.3647 -0.0003 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -910.019736230 Eh
Zero-point correction 0.109599 Eh
Thermal correction to Energy 0.118513 Eh
Thermal correction to Enthalpy 0.119458 Eh
Thermal correction to Gibbs Free Energy 0.074846 Eh
Sum of electronic and zero-point Energies -909.910138 Eh
Sum of electronic and thermal Energies -909.901223 Eh
Sum of electronic and thermal Enthalpies -909.900279 Eh
Sum of electronic and thermal Free Energies -909.944890 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5856 -5.5118 0.0000 5.5428

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.0748 -59.7110 -70.2265 7.0304 0.0002 0.0000

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