GENERAL INFO

Title: 000279294
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175489
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H7ClN4O2
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: -1251.65318167 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1381 -0.4716 1.2292 4.3425

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.2135 -111.2733 -111.9785 24.8787 -6.4343 3.7532

JOB |

Energies

Energy Value Units
SCF Done: -1251.65315147 Eh
Zero-point correction 0.165655 Eh
Thermal correction to Energy 0.180766 Eh
Thermal correction to Enthalpy 0.181710 Eh
Thermal correction to Gibbs Free Energy 0.119952 Eh
Sum of electronic and zero-point Energies -1251.487496 Eh
Sum of electronic and thermal Energies -1251.472385 Eh
Sum of electronic and thermal Enthalpies -1251.471441 Eh
Sum of electronic and thermal Free Energies -1251.533200 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1455 0.9684 -0.8562 4.3424

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4481 -115.8360 -109.7775 -25.6586 -0.5427 2.2750

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