GENERAL INFO

Title: 000127399
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66648
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 8 Cl 1 N 3 O 4
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: -1271.75292206 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5780 1.1946 -0.5232 3.8083

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.6050 -114.3037 -101.3974 -22.6991 -1.7709 1.6126

JOB |

Energies

Energy Value Units
SCF Done: -1271.75291294 Eh
Zero-point correction 0.167513 Eh
Thermal correction to Energy 0.183652 Eh
Thermal correction to Enthalpy 0.184597 Eh
Thermal correction to Gibbs Free Energy 0.123997 Eh
Sum of electronic and zero-point Energies -1271.585400 Eh
Sum of electronic and thermal Energies -1271.569261 Eh
Sum of electronic and thermal Enthalpies -1271.568316 Eh
Sum of electronic and thermal Free Energies -1271.628916 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4806 1.4776 0.4579 3.8089

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.1343 -118.2486 -101.3705 21.4451 -2.3563 -0.9739

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