GENERAL INFO

Title: 000075738
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47827
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 2 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: -1115.88731610 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3350 1.7535 -0.0004 1.7852

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.9223 -88.7334 -76.5086 -0.0457 0.0024 0.0010

JOB |

Energies

Energy Value Units
SCF Done: -1115.88733302 Eh
Zero-point correction 0.078650 Eh
Thermal correction to Energy 0.088747 Eh
Thermal correction to Enthalpy 0.089691 Eh
Thermal correction to Gibbs Free Energy 0.041306 Eh
Sum of electronic and zero-point Energies -1115.808683 Eh
Sum of electronic and thermal Energies -1115.798586 Eh
Sum of electronic and thermal Enthalpies -1115.797642 Eh
Sum of electronic and thermal Free Energies -1115.846027 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0806 -1.7836 0.0004 1.7854

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.6627 -89.3321 -76.5090 -1.0908 -0.0026 0.0006

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