GENERAL INFO

Title: 000023256
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16185
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 4 Cl 1 N 3 O 2
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: -928.826248840 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4040 5.2949 0.0004 6.2947

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.8014 -57.1920 -62.9926 5.1714 -0.0056 -0.0043

JOB |

Energies

Energy Value Units
SCF Done: -928.826250880 Eh
Zero-point correction 0.089043 Eh
Thermal correction to Energy 0.098165 Eh
Thermal correction to Enthalpy 0.099109 Eh
Thermal correction to Gibbs Free Energy 0.053843 Eh
Sum of electronic and zero-point Energies -928.737208 Eh
Sum of electronic and thermal Energies -928.728086 Eh
Sum of electronic and thermal Enthalpies -928.727142 Eh
Sum of electronic and thermal Free Energies -928.772408 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9329 -4.9147 0.0009 6.2946

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.9082 -68.8698 -62.9926 -10.4977 -0.0023 0.0036

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