GENERAL INFO

Title: 000256126
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163395
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H11Cl2N3O5
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: -1884.76621290 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0086 -0.4667 1.7938 3.5337

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.1190 -148.3019 -154.7123 3.3261 -6.1782 -8.1786

JOB |

Energies

Energy Value Units
SCF Done: -1884.76619402 Eh
Zero-point correction 0.220877 Eh
Thermal correction to Energy 0.241809 Eh
Thermal correction to Enthalpy 0.242753 Eh
Thermal correction to Gibbs Free Energy 0.165601 Eh
Sum of electronic and zero-point Energies -1884.545317 Eh
Sum of electronic and thermal Energies -1884.524385 Eh
Sum of electronic and thermal Enthalpies -1884.523441 Eh
Sum of electronic and thermal Free Energies -1884.600593 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1168 1.5485 -0.6109 3.5335

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.3263 -157.1077 -147.1508 5.1635 -3.6938 -7.0815

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