GENERAL INFO

Title: 000235491
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137290
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H2ClN3O3
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: -1002.76534931 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9125 -7.7128 0.7940 9.1788

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.0489 -70.4961 -70.5561 -9.3994 0.2942 -0.9853

JOB |

Energies

Energy Value Units
SCF Done: -1002.76534619 Eh
Zero-point correction 0.069872 Eh
Thermal correction to Energy 0.079409 Eh
Thermal correction to Enthalpy 0.080353 Eh
Thermal correction to Gibbs Free Energy 0.033310 Eh
Sum of electronic and zero-point Energies -1002.695474 Eh
Sum of electronic and thermal Energies -1002.685938 Eh
Sum of electronic and thermal Enthalpies -1002.684993 Eh
Sum of electronic and thermal Free Energies -1002.732037 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8966 -8.9719 0.3922 9.1785

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.2068 -62.5013 -70.7035 -3.8835 -0.9675 -0.6720

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