GENERAL INFO

Title: 000282851
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177681
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H14ClN5O5
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: -1726.23859144 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5356 -3.1605 -0.6950 6.4121

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.1350 -168.0822 -170.8701 -29.1400 -7.3695 11.1062

JOB |

Energies

Energy Value Units
SCF Done: -1726.23855526 Eh
Zero-point correction 0.290321 Eh
Thermal correction to Energy 0.315030 Eh
Thermal correction to Enthalpy 0.315974 Eh
Thermal correction to Gibbs Free Energy 0.231234 Eh
Sum of electronic and zero-point Energies -1725.948235 Eh
Sum of electronic and thermal Energies -1725.923525 Eh
Sum of electronic and thermal Enthalpies -1725.922581 Eh
Sum of electronic and thermal Free Energies -1726.007321 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9510 1.8394 -1.5187 6.4112

Quadrupole moment

XX YY ZZ XY XZ YZ
-203.3067 -163.4328 -166.0545 -20.1779 12.0759 -12.9527

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