GENERAL INFO

Title: 000256940
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162185
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H10ClN3O4
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: -1311.12976260 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6646 1.3816 0.0789 3.0025

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.9811 -121.5743 -110.0366 -5.3740 -1.4073 0.1366

JOB |

Energies

Energy Value Units
SCF Done: -1311.12977144 Eh
Zero-point correction 0.198762 Eh
Thermal correction to Energy 0.216004 Eh
Thermal correction to Enthalpy 0.216948 Eh
Thermal correction to Gibbs Free Energy 0.150458 Eh
Sum of electronic and zero-point Energies -1310.931009 Eh
Sum of electronic and thermal Energies -1310.913768 Eh
Sum of electronic and thermal Enthalpies -1310.912824 Eh
Sum of electronic and thermal Free Energies -1310.979313 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6080 -1.4845 0.1024 3.0027

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.8554 -121.2371 -110.0089 -6.2795 1.1864 -0.3748

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