GENERAL INFO

Title: 000246678
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151532
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H3ClN4O3
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: -1058.07311569 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.0207 -7.0692 0.8014 11.4886

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.5048 -79.1571 -77.5318 6.7184 -0.3864 -1.2627

JOB |

Energies

Energy Value Units
SCF Done: -1058.07313362 Eh
Zero-point correction 0.086539 Eh
Thermal correction to Energy 0.097629 Eh
Thermal correction to Enthalpy 0.098573 Eh
Thermal correction to Gibbs Free Energy 0.048491 Eh
Sum of electronic and zero-point Energies -1057.986595 Eh
Sum of electronic and thermal Energies -1057.975505 Eh
Sum of electronic and thermal Enthalpies -1057.974561 Eh
Sum of electronic and thermal Free Energies -1058.024642 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.3381 7.8878 0.4991 11.4887

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.3401 -82.2557 -77.6693 6.3808 0.1215 1.3125

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