GENERAL INFO

Title: 000222243
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130080
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: -985.187154420 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3002 3.6490 0.0006 5.6398

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.2107 -88.8173 -75.5103 -9.7697 0.0036 -0.0005

JOB |

Energies

Energy Value Units
SCF Done: -985.187152649 Eh
Zero-point correction 0.114153 Eh
Thermal correction to Energy 0.123526 Eh
Thermal correction to Enthalpy 0.124470 Eh
Thermal correction to Gibbs Free Energy 0.078767 Eh
Sum of electronic and zero-point Energies -985.072999 Eh
Sum of electronic and thermal Energies -985.063626 Eh
Sum of electronic and thermal Enthalpies -985.062682 Eh
Sum of electronic and thermal Free Energies -985.108386 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9040 -4.0706 0.0006 5.6401

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.7605 -90.4909 -75.5094 -5.6110 -0.0034 0.0006

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