GENERAL INFO

Title: 000021010
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14623
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: -928.821060337 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.8493 0.2583 0.0002 8.8531

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.0541 -67.8281 -62.8984 2.6334 -0.0011 0.0005

JOB |

Energies

Energy Value Units
SCF Done: -928.821093801 Eh
Zero-point correction 0.088528 Eh
Thermal correction to Energy 0.097824 Eh
Thermal correction to Enthalpy 0.098768 Eh
Thermal correction to Gibbs Free Energy 0.052629 Eh
Sum of electronic and zero-point Energies -928.732566 Eh
Sum of electronic and thermal Energies -928.723270 Eh
Sum of electronic and thermal Enthalpies -928.722326 Eh
Sum of electronic and thermal Free Energies -928.768465 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.8226 -0.7350 0.0002 8.8531

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.2707 -66.7666 -62.8983 5.5610 -0.0006 0.0003

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