GENERAL INFO

Title: 000259788
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159974
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H8ClN3O2
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: -1007.47191295 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7749 0.3175 -0.0029 2.7930

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.5188 -79.8557 -77.5663 1.0120 -0.0147 -0.0064

JOB |

Energies

Energy Value Units
SCF Done: -1007.47190317 Eh
Zero-point correction 0.146126 Eh
Thermal correction to Energy 0.158428 Eh
Thermal correction to Enthalpy 0.159372 Eh
Thermal correction to Gibbs Free Energy 0.107837 Eh
Sum of electronic and zero-point Energies -1007.325778 Eh
Sum of electronic and thermal Energies -1007.313476 Eh
Sum of electronic and thermal Enthalpies -1007.312531 Eh
Sum of electronic and thermal Free Energies -1007.364066 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7842 0.2209 -0.0038 2.7929

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.1145 -79.9140 -77.5663 0.7078 -0.0150 -0.0047

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