GENERAL INFO

Title: 000025043
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17753
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 2 Cl 1 N 3 O 3
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: -1078.80943156 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9299 -4.6841 0.0004 5.5249

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.8600 -80.3141 -78.1117 -2.9335 -0.0007 -0.0005

JOB |

Energies

Energy Value Units
SCF Done: -1078.80943523 Eh
Zero-point correction 0.080489 Eh
Thermal correction to Energy 0.090579 Eh
Thermal correction to Enthalpy 0.091523 Eh
Thermal correction to Gibbs Free Energy 0.043561 Eh
Sum of electronic and zero-point Energies -1078.728946 Eh
Sum of electronic and thermal Energies -1078.718856 Eh
Sum of electronic and thermal Enthalpies -1078.717912 Eh
Sum of electronic and thermal Free Energies -1078.765874 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4759 -4.2943 0.0004 5.5247

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.9876 -82.0281 -78.1116 -3.2468 -0.0008 -0.0005

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