GENERAL INFO

Title: 000289447
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183450
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H11ClN4O8
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: -1818.95647098 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.3411 -0.6888 -1.8177 8.5646

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.9212 -177.9537 -157.3955 0.6900 1.2943 -3.0373

JOB |

Energies

Energy Value Units
SCF Done: -1818.95644964 Eh
Zero-point correction 0.250277 Eh
Thermal correction to Energy 0.275585 Eh
Thermal correction to Enthalpy 0.276529 Eh
Thermal correction to Gibbs Free Energy 0.192374 Eh
Sum of electronic and zero-point Energies -1818.706172 Eh
Sum of electronic and thermal Energies -1818.680865 Eh
Sum of electronic and thermal Enthalpies -1818.679921 Eh
Sum of electronic and thermal Free Energies -1818.764076 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.1008 2.6608 0.8079 8.5648

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.2134 -168.8277 -166.0271 -0.7432 -0.7143 11.1571

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