GENERAL INFO

Title: 000254929
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156952
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H14ClN5O3
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: -1576.12554333 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4947 -2.0954 -3.0665 3.7468

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.6711 -155.5914 -157.0831 -27.3347 20.0099 4.7501

JOB |

Energies

Energy Value Units
SCF Done: -1576.12558041 Eh
Zero-point correction 0.285510 Eh
Thermal correction to Energy 0.307656 Eh
Thermal correction to Enthalpy 0.308601 Eh
Thermal correction to Gibbs Free Energy 0.230332 Eh
Sum of electronic and zero-point Energies -1575.840070 Eh
Sum of electronic and thermal Energies -1575.817924 Eh
Sum of electronic and thermal Enthalpies -1575.816980 Eh
Sum of electronic and thermal Free Energies -1575.895249 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4577 -0.3935 3.6978 3.7468

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.6721 -155.0083 -152.0674 33.7280 3.1696 2.8316

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