GENERAL INFO

Title: 000299788
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187787
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: -985.156120204 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3906 -2.6350 -0.0553 6.9128

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.5929 -76.8922 -75.4352 15.7626 0.4856 0.0395

JOB |

Energies

Energy Value Units
SCF Done: -985.156098239 Eh
Zero-point correction 0.113169 Eh
Thermal correction to Energy 0.123512 Eh
Thermal correction to Enthalpy 0.124456 Eh
Thermal correction to Gibbs Free Energy 0.075576 Eh
Sum of electronic and zero-point Energies -985.042929 Eh
Sum of electronic and thermal Energies -985.032586 Eh
Sum of electronic and thermal Enthalpies -985.031642 Eh
Sum of electronic and thermal Free Energies -985.080522 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8693 3.6525 -0.0021 6.9130

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.6356 -71.3399 -75.4367 -13.3355 -0.0084 -0.0001

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