GENERAL INFO

Title: 000219737
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128664
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H5ClN4O
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: -985.139859816 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.1814 -0.5475 0.3942 13.1986

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.7807 -83.0395 -75.5910 5.5117 0.1614 0.2872

JOB |

Energies

Energy Value Units
SCF Done: -985.139864737 Eh
Zero-point correction 0.113258 Eh
Thermal correction to Energy 0.123636 Eh
Thermal correction to Enthalpy 0.124580 Eh
Thermal correction to Gibbs Free Energy 0.076663 Eh
Sum of electronic and zero-point Energies -985.026607 Eh
Sum of electronic and thermal Energies -985.016229 Eh
Sum of electronic and thermal Enthalpies -985.015285 Eh
Sum of electronic and thermal Free Energies -985.063201 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.1916 -5.0563 0.0042 13.1986

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.9360 -86.2762 -75.5891 0.8226 -0.0314 -0.0246

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