GENERAL INFO

Title: 000258798
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160748
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H9ClN4O4
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: -1327.06299046 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4659 2.4455 -0.2240 2.8600

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.3704 -118.3838 -108.5786 14.1235 -0.8958 0.4045

JOB |

Energies

Energy Value Units
SCF Done: -1327.06299274 Eh
Zero-point correction 0.186396 Eh
Thermal correction to Energy 0.203326 Eh
Thermal correction to Enthalpy 0.204270 Eh
Thermal correction to Gibbs Free Energy 0.138304 Eh
Sum of electronic and zero-point Energies -1326.876597 Eh
Sum of electronic and thermal Energies -1326.859667 Eh
Sum of electronic and thermal Enthalpies -1326.858722 Eh
Sum of electronic and thermal Free Energies -1326.924689 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5626 -2.3769 -0.2960 2.8599

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.0499 -117.3417 -108.6306 14.0268 1.9948 -0.6858

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