GENERAL INFO

Title: 000222236
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130087
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H10ClN5
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: -1043.81902026 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7338 -3.8938 -0.0213 5.3948

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.4706 -99.8663 -90.2481 3.3247 0.0265 0.0219

JOB |

Energies

Energy Value Units
SCF Done: -1043.81899861 Eh
Zero-point correction 0.182872 Eh
Thermal correction to Energy 0.195872 Eh
Thermal correction to Enthalpy 0.196816 Eh
Thermal correction to Gibbs Free Energy 0.141650 Eh
Sum of electronic and zero-point Energies -1043.636126 Eh
Sum of electronic and thermal Energies -1043.623126 Eh
Sum of electronic and thermal Enthalpies -1043.622182 Eh
Sum of electronic and thermal Free Energies -1043.677348 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0469 -3.5668 0.0171 5.3944

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.6402 -98.2084 -90.2486 -2.2375 0.0487 -0.0592

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