GENERAL INFO

Title: 000262112
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168694
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H9ClN4O3
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: -1137.84530601 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2781 4.2821 -0.2079 4.4736

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.6053 -99.1716 -85.7343 -9.7837 -7.8772 1.2121

JOB |

Energies

Energy Value Units
SCF Done: -1137.84526256 Eh
Zero-point correction 0.166619 Eh
Thermal correction to Energy 0.180644 Eh
Thermal correction to Enthalpy 0.181588 Eh
Thermal correction to Gibbs Free Energy 0.122221 Eh
Sum of electronic and zero-point Energies -1137.678644 Eh
Sum of electronic and thermal Energies -1137.664619 Eh
Sum of electronic and thermal Enthalpies -1137.663675 Eh
Sum of electronic and thermal Free Energies -1137.723041 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7784 4.4055 0.0230 4.4738

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.8792 -100.3157 -84.9070 10.0848 -8.1083 0.3003

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