GENERAL INFO

Title: 000073827
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43103
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 7 Cl 1 N 4 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: -1061.55738804 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5596 2.4994 -0.0794 2.9471

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.2827 -81.2304 -83.3373 -8.0040 0.1638 0.0300

JOB |

Energies

Energy Value Units
SCF Done: -1061.55743071 Eh
Zero-point correction 0.139990 Eh
Thermal correction to Energy 0.152565 Eh
Thermal correction to Enthalpy 0.153509 Eh
Thermal correction to Gibbs Free Energy 0.100652 Eh
Sum of electronic and zero-point Energies -1061.417441 Eh
Sum of electronic and thermal Energies -1061.404866 Eh
Sum of electronic and thermal Enthalpies -1061.403922 Eh
Sum of electronic and thermal Free Energies -1061.456778 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2215 2.6822 0.0028 2.9473

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.1679 -77.5098 -83.3335 10.3604 0.0167 -0.0083

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