GENERAL INFO

Title: 000232711
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138910
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H4ClN3O
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: -929.801383280 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1259 -1.2726 -0.0242 1.2791

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.2098 -66.6359 -71.6156 13.2462 0.3576 0.6636

JOB |

Energies

Energy Value Units
SCF Done: -929.801393360 Eh
Zero-point correction 0.095367 Eh
Thermal correction to Energy 0.104445 Eh
Thermal correction to Enthalpy 0.105389 Eh
Thermal correction to Gibbs Free Energy 0.060598 Eh
Sum of electronic and zero-point Energies -929.706026 Eh
Sum of electronic and thermal Energies -929.696949 Eh
Sum of electronic and thermal Enthalpies -929.696004 Eh
Sum of electronic and thermal Free Energies -929.740795 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2242 -1.2593 0.0016 1.2791

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.3976 -64.9545 -71.6453 13.3383 -0.0047 0.0015

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