GENERAL INFO

Title: 000272037
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171601
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H11Cl2N5O4
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: -1881.07957335 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5874 0.5710 -0.6703 5.6563

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.5865 -134.6646 -137.3986 9.2929 2.4313 4.8483

JOB |

Energies

Energy Value Units
SCF Done: -1881.07950748 Eh
Zero-point correction 0.224156 Eh
Thermal correction to Energy 0.242527 Eh
Thermal correction to Enthalpy 0.243471 Eh
Thermal correction to Gibbs Free Energy 0.177889 Eh
Sum of electronic and zero-point Energies -1880.855351 Eh
Sum of electronic and thermal Energies -1880.836980 Eh
Sum of electronic and thermal Enthalpies -1880.836036 Eh
Sum of electronic and thermal Free Energies -1880.901618 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5324 -0.4893 -1.0699 5.6561

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.9629 -135.6407 -135.2865 7.8560 -3.4066 -5.8920

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