GENERAL INFO

Title: 000222245
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130079
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: -1007.33852247 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.4327 0.5479 -0.7802 9.4808

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.4227 -78.3351 -75.0912 -1.9849 0.5886 0.7996

JOB |

Energies

Energy Value Units
SCF Done: -1007.33853187 Eh
Zero-point correction 0.143984 Eh
Thermal correction to Energy 0.156225 Eh
Thermal correction to Enthalpy 0.157169 Eh
Thermal correction to Gibbs Free Energy 0.104375 Eh
Sum of electronic and zero-point Energies -1007.194548 Eh
Sum of electronic and thermal Energies -1007.182307 Eh
Sum of electronic and thermal Enthalpies -1007.181363 Eh
Sum of electronic and thermal Free Energies -1007.234157 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.4151 -0.8146 -0.7599 9.4808

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.7063 -78.8709 -75.0768 -4.4503 -0.6599 -0.9518

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